Information card for entry 2018023

Structure parameters

• Chemical name: hemi(4,4'-bipyridinium) tris(5-chlorothiophene-2-carboxylato)dioxidouranate(VI) monohydrate
• Formula: C40 H26 Cl6 N2 O18 S6 U2
• Calculated formula: C40 H26 Cl6 N2 O18 S6 U2
• SMILES: C1(c2ccc(s2)Cl)=[O][U]23(=O)(=O)(O1)([O]=C(O2)c1ccc(s1)Cl)OC(=[O]3)c1sc(cc1)Cl.[nH+]1ccc(cc1)c1cc[nH+]cc1.O.C1(c2ccc(s2)Cl)=[O][U]23(=O)(=O)(O1)([O]=C(c1ccc(s1)Cl)O2)OC(=[O]3)c1sc(cc1)Cl.O
• Title of publication: Supramolecular architectures of two novel organic‒inorganic hybrid materials containing identical monomeric uranyl units
• Authors of publication: Jenniefer, Samson Jegan; Muthiah, Packianathan Thomas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: m69 - m72
• a: 14.163 ± 0.0005 Å
• b: 17.5777 ± 0.0006 Å
• c: 11.2915 ± 0.0004 Å
• α: 90°
• β: 104.595 ± 0.002°
• γ: 90°
• Cell volume: 2720.34 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes