The leucite group structures are tetrahedrally coordinated silicate framework structures with some of the silicate framework cations partially replaced by divalent or trivalent cations. These structures have general formulae A2BSi5O12 and ACSi2O6, where A is a monovalent alkali metal cation, B is a divalent cation, and C is a trivalent cation. These leucites can have crystal structures in several different space groups, dependent on stoichiometry, synthesis conditions, and temperature. Phase transitions are known for temperature changes. This paper reports a high-temperature X-ray powder diffraction study on RbGaSi2O6, which shows a phase transition from I41/a tetragonal to Iad cubic on heating from room temperature to 733 K. On cooling to room temperature, the crystal structure reverts to I41/a tetragonal.

Bimetallic Pt nanoparticles play a critical role in various applications, including catalysis, chemical production, fuel cells, and biosensing. In this study, we start with Au@Pt core–shell structure and investigate the evolution of these nanoparticles at elevated temperatures. Our in-situ X-ray diffraction study at elevated temperatures concluded that the onset of Au–Pt alloying occurs between 500 and 600 °C. At higher temperatures, the nanoparticles gradually approached the state of a solid solution, but the composition across the nanoparticles was not uniform even at 1,000 °C. Our results suggest that the alloyed nanoparticles at high temperatures are dominated by one solid solution but contain distinct regions with slightly different compositions.

The crystal structure of decoquinate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Decoquinate crystallizes in space group P21/n (#14) with a = 46.8261(5), b = 12.94937(12), c = 7.65745(10) Å, β = 91.972(1), V = 4640.48(7) Å3, and Z = 8 at 295 K. The crystal structure consists of alternating layers of hydrocarbon chains and ring systems along the a-axis. Hydrogen bonds link the ring systems along the b-axis. The rings stack along the c-axis. The two independent decoquinate molecules have very different conformations, one of which is typical and the other has an unusual orientation of the decyl chain with respect to the hydroxyquinoline ring system, facilitating chain packing. The powder pattern has been submitted to the ICDD for inclusion in the Powder Diffraction File™ (PDF®).

The room-temperature X-ray powder diffraction data for bosentan monohydrate, an API used in the treatment of pulmonary arterial hypertension, is presented. Bosentan monohydrate is monoclinic, P21/c (No. 14), with unit cell parameters a = 12.4520(7) Å, b = 15.110(1) Å, c = 15.0849(9) Å, β = 95.119(5)°, V = 2827.0(3) Å3, Z = 4. All the diffraction maxima recorded were indexed and are consistent with the P21/c space group. The crystal structure of this material corresponds to the phase associated with Cambridge Structural Database entry NEQHEY, which was determined at 123 K. The successful Rietveld refinement, carried out with TOPAS-Academic, showed the single-phase nature of the material and the good quality of the data. A comprehensive analysis of intra- and intermolecular interactions corroborates that the structure is dominated by extensive hydrogen bonding, accompanied by C▬H⋯π and π⋯π interactions. Hirshfeld surface analysis and fingerprint plots indicate that the most important interactions are H⋯H and O⋯H/H⋯O in bosentan and the water molecule and C⋯H/H⋯C interactions in bosentan.

The crystal structure of valganciclovir hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Valganciclovir hydrochloride crystallizes in space group P212121 (#19) with a = 7.07758(23), b = 11.34599(27), c = 49.3041(22) Å, V = 3,959.22(22) Å3, and Z = 8. Solution and refinement of the structure were made difficult by the limited data range, the relatively large size of the structure, the broad diffraction peaks, the relatively low crystallinity, and the significant preferred orientation. The two independent cations are protonated at the N atoms of the valine side chains. The crystal structure is dominated by alternating layers of ring systems and protonated side chains/anions along the c-axis. In addition to the ammonium–Cl hydrogen bonds, the ring systems and side chains are linked into a three-dimensional network by hydrogen bonds. The two independent cations have very different conformations. N–H···Cl, N–H···O, O–H···N, O–H···O, and O–H···Cl, as well as C–H···Cl, C–H···N, and C–H···O hydrogen bonds, are prominent in the structure. The powder pattern is included in the Powder Diffraction File™ (PDF®) as entry 00-071-1641.

We developed a method called “component decomposition” to extract the pattern of each component of the sample from the multiple powder X-ray diffraction data. Using the component decomposition and the Direct Derivation Method™, we analyze the behavior of phase transitions of trehalose during the changes in temperature and humidity. Because we do not require databases or standard samples, this method is a powerful tool for the quantification of polymorphs in samples containing multiple polymorphs.

The crystal structure of benserazide hydrochloride Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Benserazide hydrochloride Form I crystallizes in space group P21/n (#14) with a = 19.22983(15), b = 14.45066(10), c = 4.57982(2) Å, β = 93.6935(3), V = 1270.014(15) Å3, and Z = 4 at 295 K. The crystal structure contains pairs of hydrogen-bonded benserazide cations, which are hydrogen bonded to chloride anions, resulting in chains along the c-axis. In addition, O–H⋯Cl, N–H⋯O, O–H⋯N, and O–H⋯O hydrogen bonds link the cations and anions into a three-dimensional framework. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of sparsentan has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Sparsentan crystallizes in space group P-1 (#2) with a = 11.4214(8), b = 12.0045(9), c = 14.1245(12) Å, α = 97.6230(22), β = 112.4353(16), γ = 110.2502(11)°, V = 1599.20(6) Å3, and Z = 2 at 298 K. The crystal structure consists of an isotropic packing of dimers of sparsentan molecules, linked by N–H···O=S hydrogen bonds. Several intra- and intermolecular C–H···O and C–H···N hydrogen bonds also link the molecules. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of niraparib tosylate monohydrate Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Niraparib tosylate monohydrate Form I crystallizes in space group P-1 (#2) with a = 7.22060(7), b = 12.76475(20), c = 13.37488(16) Å, α = 88.7536(18), β = 88.0774(10), γ = 82.2609(6)°, V = 1,220.650(16) Å3, and Z = 2 at 298 K. The crystal structure consists of alternating double layers of cations and anions (including the water molecules) parallel to the ab-plane. Hydrogen bonds are prominent in the crystal structure. The water molecule acts as a donor to two different O atoms of the tosylate anion and as an acceptor from one of the H of the protonated piperidine ring. The other piperidyl N–H acts as a donor to the carbonyl group of another cation. Surprisingly, there are no cation–anion N–H···O hydrogen bonds. The amide group forms as a N–H···O hydrogen bond to the anion and an intramolecular N–H···N hydrogen bond to the indazole ring. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™.

Molnupiravir Form I crystallizes in space group C2 (#5) with a = 6.48110(17), b = 8.71848(19), c = 27.0607(19) Å, β = 91.920(4)°, V = 1528.22(12) Å3, and Z = 4 at 295 K. The crystal structure consists of supramolecular double layers of molecules parallel to the ab-plane. The layer centers consist of hydrogen-bonded rings forming a 2D network and the outer surfaces of isopropyl groups, with van der Waals interactions between the layers. Each O atom acts as an acceptor in at least one hydrogen bond. A strong O–H⋯O hydrogen bond forms between the hydroxyl group of the oxolane ring and the carbonyl group of the oxopyrimidine ring. The other oxolane hydroxyl group forms bifurcated intra- and intermolecular hydrogen bonds. The hydroxylamino group forms an intramolecular O–H⋯N hydrogen bond with an N atom of the oxopyrimidine ring. The amino group forms an intermolecular N–H⋯N hydrogen bond to the same N atom of the ring. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of trametinib dimethyl sulfoxide has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Trametinib dimethyl sulfoxide crystallizes in space group P-1 (#2) with a = 10.7533(4), b = 12.6056(5), c = 12.8147(6) Å, α = 61.2830(8), β = 69.9023(11), γ = 77.8038(10)°, V = 1,428.40(3) Å3, and Z = 2 at 298 K. The crystal structure contains hydrogen-bonded trametinib and dimethyl sulfoxide (DMSO) molecules. These are arranged into layers parallel to the (101) plane. There are two strong classical hydrogen bonds in the structure. One links the trametinib and DMSO molecules. Another is an intramolecular hydrogen bond. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™.

The crystal structure of fluvoxamine hydrogen maleate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Fluvoxamine maleate crystallizes in space group P21/c (#14) with a = 21.6310(15), b = 5.3180(4), c = 19.5555(15) Å, β = 99.979(5)°, V = 2,215.48(25) Å3, and Z = 4 at 298 K. The crystal structure consists of alternating double layers of cations and anions parallel to the bc-plane. Hydrogen bonds link the layers of anions and cations parallel to the bc-plane. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of aprocitentan Form A has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Aprocitentan Form A crystallizes in space group P-1 (#2) with a = 11.7381(11), b = 10.6771(12), c = 9.6624(5) Å, α = 110.4365(13), β = 92.3143(13), γ = 113.513 (2)°, V = 1,017.53(5) Å3, and Z = 2 at 298 K. The crystal structure consists of layers of aprocitentan molecules, approximately along the 1,-7,7 plane. N–H···N hydrogen bonds link the molecules within these layers. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™.

The crystal structure of quizartinib hydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Quizartinib hydrate crystallizes in space group P-1 (#2) with a = 13.9133(9), b = 17.877(3), c = 19.8459(30) Å, α = 115.080(5), β = 93.768(5), γ = 100.831(5)°, V = 4,332.1(6) Å3, and Z = 6 at 298 K. In the complex crystal structure, the molecules are generally oriented parallel to the (110) plane. Two of the independent molecules are linked into dimers by N–H···O or N–H···N hydrogen bonds. Each molecule exhibits a unique pattern of C–H···O, C–H···N, or C–H···S hydrogen bonds. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of racemic afoxolaner has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Afoxolaner crystallizes in space group P21/a (#14) with a = 9.6014(6), b = 14.0100(11), c = 39.477(10) Å, β = 94.389(7)°, V = 5,294.7(17) Å3, and Z = 8 at 298 K. The crystal structure consists of layers of molecules parallel to the ab-plane. The boundaries of the layers are rich in halogens. Within the layers, there is parallel stacking of rings along both the a- and b-axes. Two classical N–H···O hydrogen bonds link the two independent molecules into dimers. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD®) for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of gepirone has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Gepirone crystallizes in space group P21/a (#14) with a = 16.81794(14), b = 11.71959(5), c = 10.10195(4) Å, β = 95.7012(5)°, V = 1981.239(14) Å3, and Z = 4 at 298 K. The crystal structure consists of discrete gepirone molecules. There are no classical hydrogen bonds in the crystal structure, but several intra- and intermolecular C–H⋯N and C–H⋯O hydrogen bonds contribute to the lattice energy. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of iprodione has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Iprodione crystallizes in the space group P21/c (#14) with a = 15.6469(3), b = 22.8436(3), c = 8.67226(10) Å, β = 94.1303(7)°, V = 3,091.70(9) Å3, and Z = 8 at 298 K. The crystal structure contains clusters of four iprodione molecules. The only two classical N–H···O hydrogen bonds in the structure are both intramolecular. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of Form A of dequalinium chloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Dequalinium chloride Form A crystallizes in space group P42212 (#94) with a = 26.2671(8), c = 9.1119(4) Å, V = 6,286.9(4) Å3, and Z = 8 at 298 K. Despite the conventional representation of the cation, the ring N atoms are not positively charged. The positive charges are distributed on the ring carbon atoms ortho and para to these N atoms. The central decyl chain conformation is more kinked than the all-trans that might be expected in the solid state, but contains only one unusual torsion angle. The crystal structure consists of an array of dequalinium cations, with chloride anions located in regions between the cations. There are short stacks of roughly parallel rings in multiple directions. There is only one classical hydrogen bond in the structure, N–H···Cl between one of the amino groups and one of the chloride anions. Several C–H···Cl hydrogen bonds are prominent, involving ring, chain, and methyl hydrogen atoms as donors. Particularly noteworthy are the hydrogen bonds from the first and second C atoms at each end of the decyl chain. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD) for inclusion in the Powder Diffraction File™ (PDF®).

In the present study, we have discovered and identified a new crystalline form of pinaverium bromide, pinaverium bromide dihydrate (C26H41BrNO4⋅Br⋅2H2O), whose single crystals can be obtained by recrystallization from a mixture of water and acetonitrile at room temperature. The obtained crystals were characterized by X-ray single-crystal diffraction, and their crystal structure was also solved based on X-ray single-crystal diffraction data. The results show that the final pinaverium bromide dihydrate model contains an asymmetric unit of one pinaverium bromide (C26H41Br2NO4) molecule and two water molecules that combine with the bromine ion through O–H⋯O and O–H⋯Br hydrogen bonds. Then, the adjacent pinaverium bromide dihydrates are linked by O–H⋯O, O–H⋯Br, and C–H⋯O hydrogen bonds. On the other hand, the experimentally obtained X-ray powder diffraction pattern is in good agreement with the simulated diffraction pattern from their single-crystal data, confirming the correctness of the crystal structure. Hirshfeld surface analysis was employed to understand and visualize the packing patterns, indicating that the H⋯H interaction is the main acting force in the crystal stacking of pinaverium bromide dihydrate.