The crystal structure of fruquintinib Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Fruquintinib Form I crystallizes in space group C2 (#5) with a = 35.4167(22), b = 3.90500(12), c = 26.9370(11) Å, β = 108.0290(22)°, V = 3,542.52(26) Å3, and Z = 8 at 298 K. The crystal structure consists of double layers of each of the two independent molecules parallel to the ab-plane. These layers stack along the short b-axis. N–H···N hydrogen bonds link the layers. Most of the C–H···N and C–H···O hydrogen bonds are intramolecular. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

Members of the International Centre for Diffraction Data, the world center for quality diffraction and related data, met 10–14 March 2025 for their Annual Spring Meetings. The event was held as a hybrid meeting, with many members traveling to ICDD Headquarters in Newtown Square, PA, USA, while others attended through the Zoom platform.

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.

We studied the spectral analysis of X-ray emission spectroscopy for lithium-ion battery materials during the disproportionation reaction driven by heat treatment. To improve the quantitative analysis of chemical states, we consider the contribution of unstable chemical states in the peak deconvolution. We first applied a linear combination fitting (LCF) to the residuals, assuming an asymmetric Lorentzian peak, which was obtained for the unstable chemical component. Since LCF requires a set of known spectra for peak deconvolution, we develop the LCF for spectral analysis, including unknown chemical states. Both quantification results show a similar trend in the temperature dependence of the heat treatment. With the latter method, we can quantify the samples, including unknown chemical compounds, even when that compound does not have a known X-ray emission spectrum.

This work reports the X-ray powder diffraction (XRPD) data recorded at room temperature (293 K) of dibromidodioxido-[(4,4′-di-tert-butyl)-2,2′-bipyridine]molybdenum(VI). The analysis of the powder diffraction pattern led to an orthorhombic united cell with parameters a = 17.9205(23) Å, b = 13.4451(16) Å, c = 18.1514(19) Å, V = 4,373.5(11) Å3, and values of Z = 8 and Z’ = 2. The crystal structure of this material corresponds to the structure of entry IFUJEC of the Cambridge Structural Database (CSD), determined at 90 K. The excellent Rietveld refinement, carried out with General Structure and Analysis Software II (GSAS-II), showed the single-phase nature of the material and the good quality of the data. This material was also characterized by elemental analysis, UV–vis, Fourier transform infrared spectroscopy (FTIR), and proton nuclear magnetic resonance (1H-NMR) techniques.

The crystal structure of anisomycin, C14H19NO4, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density theory functional techniques. Anisomycin crystallizes in the space group P212121 (#19) with a = 5.80382(4), b = 8.58149(6), c = 28.63508(26) Å, V = 1,426.183(27) Å3, and Z = 4 at 298 K. The crystal structure consists of layers of anisomycin molecules parallel to the ab-plane. The molecules form zig-zag chains of N–H···O and O–H···N hydrogen bonds along the a-axis. 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 ethynodiol diacetate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Ethynodiol diacetate crystallizes in space group P21 (#4) with a = 17.4055(12), b = 7.25631(17), c = 19.6008(14) Å, β = 116.2471(23)°, V = 2,220.33(13) Å3, and Z = 4 at 298 K. The crystal structure consists of alternating layers of the two independent molecules parallel to the (101) plane. The molecules do not interact strongly with each other, as reflected by the low density of 1.150 g/cm3. 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 givinostat hydrochloride monohydrate Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Givinostat hydrochloride monohydrate Form I crystallizes in the space group P21 (#4) with a = 7.98657(17), b = 8.20633(10), c = 18.2406(6) Å, β = 98.1069(13)°, V = 1,183.55(4) Å3, and Z = 2 at 298 K. The crystal structure consists of layers of cations and anions/water molecules parallel to the ab-plane. The cations stack along the a-axis, with the phenyl and naphthalene rings alternating in the stacks. Hydrogen bonds link the cations, anions, and water molecules in two-dimensional networks parallel to the ab-plane. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

Phenelzine sulfate crystallizes in the space group P21/c (#14) with a = 20.7418(15), b = 5.51507(5), c = 20.6038(11) Å, β = 109.5490(25)°, V = 2,221.06(9) Å3, and Z = 8 (Ẓ̣′ = 2) at 298 K. The crystal structure consists of supramolecular double layers of cations and anions parallel to the bc-plane. The inner portion of the layers consists of the charged parts of the cations and the anions, whereas the outer surfaces consist of phenyl rings, with van der Waals interactions between the layers. The sulfate anions stack along the c-axis. Each N–H acts as a donor to at least one sulfate O atom, and each O atom acts as an acceptor in at least one N–H···O hydrogen bond. 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™.