Crystal structure determination of two polymorphic phases of lanthanum nitrate tetrahydrate from X-ray powder diffraction

Crystal Structure Determination of 5,6-Dibromoacenaphthene from X-ray Powder Diffraction Data

The new crystal structure of 5,6-dibromoacenaphthene has been successfully determined from X-ray powder diffraction data with monoclinic crystals, P21/n, a = 7.88(1) Å, b = 11.64(1) Å, c = 11.62(1) Å, β =107.09(9)°, V = 1019.9(1) Å and Z = 4. Individual reflection intensities were extracted by means of Le Bail’s method. The molecular structure of 1 was solved by direct methods and refined using...

Two-dimensional X-ray powder diffraction

Crystal structure of Pigment Red 254 from X-ray powder diffraction data

The crystal structure of Pigment Red 254 [P.R. 254, C18H10Cl2N2O2; systematic name: 3,6-bis-(4-chloro-phen-yl)-2,5-di-hydro-pyrrolo-[3,4-c]pyrrole-1,4-dione] was solved from laboratory X-ray powder diffraction data using the simulated annealing method followed by Rietveld refinement because the very low solubility of the pigment in all solvents impedes the growth of single crystals suitable for...

Crystal structure of trirubidium citrate from laboratory X-ray powder diffraction data and DFT comparison

The crystal structure of trirubidium citrate, 3Rb+·C6H5O73-, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The two independent Rb+ cations are seven- and eight-coordinate, with bond-valence sums of 0.99 and 0.92 valence units. The coordination polyhedra share edges and corners to form a three-dimensional framework....

Crystal structure of trirubidium citrate monohydrate from laboratory X-ray powder diffraction data and DFT comparison

The crystal structure of the title compound, 3Rb+·C6H5O73-·H2O, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The hy-droxy group participates in an intra-molecular hydrogen bond to the deprotonated central carboxyl-ate group with graph-set motif S(5). The water mol-ecule acts as a hydrogen-bond donor to both termin...