Information card for entry 4314058

Structure parameters

• Formula: C30 H36 Bi2 I9 N3 S9
• Calculated formula: C30 H36 Bi2 I9 N3 S9
• SMILES: s1c(c2sccc2)ccc1SCC[NH3+].s1c(c2cccs2)ccc1SCC[NH3+].s1c(ccc1SCC[NH3+])c1sccc1.[Bi]12([I][Bi](I)(I)(I)([I]1)[I]2)(I)(I)I
• Title of publication: Effect of Mono- versus Di-ammonium Cation of 2,2'-Bithiophene Derivatives on the Structure of Organic-Inorganic Hybrid Materials Based on Iodo Metallates
• Authors of publication: Xu-Hui Zhu; Nicolas Mercier; Pierre Frère; Philippe Blanchard; Jean Roncali; Magali Allain; Claude Pasquier; Amédée Riou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5330 - 5339
• a: 8.4564 ± 0.0006 Å
• b: 21.368 ± 0.002 Å
• c: 30.747 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5555.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No