The crystal structure of nilotinib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Nilotinib crystallizes in space group P1 (#1) with a = 4.518 14(3), b = 10.638 01(5), c = 13.703 77(8) Å, α = 68.8607(4), β = 82.1486(5), γ = 84.1978(5)°, V = 607.62(1) Å3, and Z = 1. The most prominent feature of the structure is two strong hydrogen bonds. These form chains with a graph set C1,1(13); the chains run along [111]. Several weak C–H···O hydrogen bonds also contribute to the packing. The powder pattern has been submitted to ICDD for inclusion in future releases of the Powder Diffraction File™.

Dioctahedral smectites are clay minerals that widely used as a crucial component for the edifice of natural barriers in industrial wastes and wastewater treatment. The hydration behaviours of these mineral types are very sensitive by environmental surroundings changes. The present work focuses the evolution of the interlayer water amount as a function of the relative humidity rates (RH), varied along a humidifying-drying cycle, in the case of two dioctahedral smectites with different charge location (i.e. Wyoming montmorillonite SWy-2 and Beidellite SbId-1). The CEC (i.e. cation exchange capacity) of the studied sample is saturated by two monovalent cations (i.e., Cs+ and Na+) characterized by a different ionic radius. The X-ray diffraction (XRD) profile modelling tools based on the indirect method that consist on the comparison of experimental 00l reflections with other calculated from structural models is used to perform these aims. The qualitative XRD profile investigation suggests heterogeneous hydration behaviour at different stage of the cycle for all studied samples. The water content fluctuation, confirmed by the appearance of a hydration hysteresis, within the interlamellar space of diverse complexes is an irreversible process during the shrinking–rewetting sequence. Comparing to Na+ cations, the presence of the Cs+ ions in exchangeable sites of both smectite structures is accompanied by more orderliness of systems, which retunes the lowest water molecules amount over the applied cycle.

X-ray powder diffraction data, unit-cell parameters, and space group for letrozole, C17H11N5, are reported [a = 7.034(0) Å, b = 16.177(5) Å, c = 13.411(3) Å, α = γ = 90°, β = 105.71(9)°, unit-cell volume V = 1469.0(3) Å3, Z = 4, and space-group P21/c]. All measured lines were indexed and are consistent with the P21/c space group. No detectable impurity was observed.

Several hitherto unknown hydrates of magnesium selenate have been formed by quenching aqueous solutions of MgSeO4 in liquid nitrogen. MgSeO4·11H2O is apparently isostructural with the mineral meridianiite (MgSO4·11H2O), being triclinic, $P{\rm \bar 1}$, Z = 2, with unit-cell parameters a = 6.779 00(8) Å, b = 6.965 16(9) Å, c = 17.4934(2) Å, α = 87.713(1)°, β = 89.222(1)°, γ = 63.121(1)°, and V = 736.15(1) Å3 at −25 °C. MgSeO4·9H2O represents a new hydration state in the MgSeO4–H2O system; it is monoclinic, space-group P21/c, Z = 4, with unit-cell parameters a = 7.270 24(6) Å, b = 10.510 94(9) Å, c = 17.4030(2) Å, β = 109.447(1)°, and V = 1254.02(1) Å3 at −22 °C. The heavy-atom structure of MgSeO4·9H2O has been determined by direct-space methods from X-ray powder diffraction data and consists of isolated Mg(H2O)62+ octahedra and SeO42− tetrahedra linked by hydrogen bonds. The remaining three water molecules occupy the space between the polyhedral ions, contributing to the H-bonded network, which comprises 4-, 5-, and 6-membered rings. A third phase has been observed to crystallise prior to the 11-hydrate upon warming of liquid-nitrogen-quenched glass, but this transforms rapidly to the meridianiite-structured 11-hydrate and the identity of this phase is unclear.

In situ laboratory-based and in situ synchrotron X-ray diffraction techniques were employed to study quantitatively the strain-induced austenite-to-martensite (A–M) transformation in thermally cycled (TC) superelastic NiTi alloys. The propagation of the A–M interfaces and the evolution of the microstructure were traced during uniaxial tensile loading. It was shown that the TC material exhibits localized transformation via the propagation of transformation bands. The amount of the martensite phase depends approximately linearly on the applied strain. Analysis of the broadening of the austenite diffraction lines indicates the presence of highly deformed austenite grains within the transformation bands. Analysis of the austenite diffraction-line shifts indicates that the overall lattice strain in the (retained) austenite in the transformation bands differs from that of the austenite in the adjacent untransformed regions.

Synchrotron powder X-ray diffraction, X-ray absorption spectroscopy (XAS), and proton nuclear magnetic resonance (1H-NMR) data have been used to examine the structure of hypoxanthine, 1,7-dihydro-6H-purin-6-one (C5H4N4O), a purine base that participates in numerous metabolic processes. XAS and 1H-NMR spectroscopy were used to determine that hypoxanthine was present in its keto form (both in solid state and dissolved in an organic solvent). Rigid body refinement was performed with the Rietveld software package GSAS yielding triclinic lattice parameters of a = 7.1179 (2) Å, b = 9.7830 (3) Å, c = 10.4009 (3) Å, α = 58.876 (1)°, β = 67.609 (1)°, and γ = 71.937 (2)° (C5H4N4O, Z = 4, space group P$\bar 1$).

The crystal structure of levalbuterol hydrochloride polymorph A has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Levalbuterol hydrochloride polymorph A crystallizes in space group P21 (#4) with a = 8.499 352(15), b = 6.511 726(13), c = 13.182 256(25) Å, β = 102.1157(2)°, V = 713.327(2) Å3, and Z = 2. The most prominent feature of the structure is the two different sorts of hydrogen bonds. Both of the ammonium hydrogens and O17–H40 act as donors to Cl18. The graph sets are C1,2(4) and C1,2(7). The result is a zig-zag chain parallel to the b-axis. The two hydroxy groups at the phenyl end of the molecule form another set of chains, both with graph set C1,1(6), also resulting in a chain parallel to the b-axis. The bulk of the molecule connects these chains in the (101) plane to form a three-dimensional network. The powder pattern is included in the Powder Diffraction File™ as entry 00-064-1494.

Experimental X-ray powder diffraction data, unit-cell parameters, and space group for niclosamide, C13H8N2O4Cl2, are reported [a = 13.571(1) Å, b = 7.181(8) Å, c = 13.742(3) Å, β = 97.984(7)°, unit-cell volume V = 1326.40 Å3, Z = 4, and space group P21/c]. All measured lines were indexed and are consistent with the P21/c space group. No detectable impurity was observed.

The salt [NH3(CH2)2SS(CH2)2NH3][CuCl4] was obtained by crystallization after adding CuCl2 to cystamine (Cysta), solved in hydrochloric acid. The assumption of conserved disulfide connection (S–S) in the compound, made on the basis of infrared spectroscopy, is further supported by the crystal structure determined from X-ray powder diffraction data. The compound has an ionic structure. [CuCl4]2− and CystaH22+ ions package in the form of inorganic and organic layers in the cell, interconnected through the formation of hydrogen bonds via NH3-groups and chlorine atoms of the complex [CuCl4]2−. Inorganic layers are additionally stabilized in the parquet package of [CuCl4]2− ions which provides a Cu-distorted octahedral coordination. CystaH2[CuCl4] is stable in air up to 200 °C. Thermal decomposition occurs in several stages, accompanied by breaking of S–S bonds, releasing of the organic component and yielding CuO.

Boriding is a thermochemical diffusion-based process of achieving ultra-hard surface on metals. Two distinct crystalline phases, i.e. tetragonal Fe2B and orthorhombic FeB can exist in the surface layer penetrated by boron ions. In our contribution, we have studied the microstructure, the hardness, and the spatial distributions of both phase composition and residual stresses (RS) in samples exhibiting either single-phase Fe2B or duplex Fe2B-cum-FeB character. The indispensable knowledge of the elastic constants used in the stresses calculations from the measured strains by X-ray diffraction were gained from the refined lattice parameters of both iron borides employing density functional theory implemented in CASTEP software by Materials Studio. In the studied case, there is only minor occurrence of preferred orientation in the Fe2B phase and the evaluated RS have compressive character gradually decreasing from its maximum value on the very surface.

X-ray powder diffraction data, unit-cell parameters, and space group for DCT (C12H12Cl2N6O4S2 • C6H15N) are reported [a = 18.991(9) Å, b = 19.057(2) Å, c = 7.346(8) Å, α = β = γ = 90°, unit-cell volume V = 2659.05 Å3, Z = 4, and space-group P212121]. No detectable impurity was observed.

The crystal structure of rilpivirine has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Rilpivirine crystallizes in space group P21/c (#14) with a = 8.39049(3), b = 13.89687(4), c = 16.03960(6) Å, β = 90.9344(3)°, V = 1869.995(11) Å3, and Z = 4. The most prominent features of the structure are N–H···N hydrogen bonds. These form a R2,2(8) pattern which, along with C1,1(12) and longer chains, yield a three-dimensional hydrogen bond network. The powder pattern has been submitted to International Centre for Diffraction Data, ICDD, for inclusion in future releases of the Powder Diffraction File™.

X-ray powder diffraction data for piperaquine, C29H32Cl2N6, are reported [a = 15.8865(1) Å, b = 12.5975(3) Å, c = 13.2647(3) Å, β = 91.2890(1)°, unit-cell volume V = 2654.02 Å3, Z = 4, and space group P21/n]. All measured lines were indexed and are consistent with the P21/n space group. No detectable impurities were observed.

Among the microstructure defects in hexagonal graphitic boron nitride, the basal plane corrugations are of high relevance for the sp2 to sp3 phase transition under high pressures (HP) and high temperatures (HT). A microstructure model is described, which is capable of quantifying the amplitude of the basal plane corrugations on the basis of the anisotropic X-ray diffraction line broadening. It is illustrated that this model correctly reproduces the specific shape of the diffraction lines from corrugated basal planes, i.e., the characteristic splitting of the 00l peaks. The results from XRD are verified by direct observation in the transmission electron microscope with high resolution. Subsequent HP/HT experiments were performed in order to highlight the difference in the phase transition kinetics between hexagonal boron nitride samples with different amount of basal plane corrugations. The effect of these microstructure defects on the conversion rate and on the obtained synthesis product is discussed.