Information card for entry 2201860

Structure parameters

• Chemical name: 1-(4-Chloro-2-nitrophenyl)-4,4'-bipyridinium triiodide
• Formula: C16 H11 Cl I3 N3 O2
• Calculated formula: C16 H11 Cl I3 N3 O2
• SMILES: I[I-]I.Clc1ccc([n+]2ccc(cc2)c2ccncc2)c(N(=O)=O)c1
• Title of publication: 1-(4-Chloro-2-nitrophenyl)-4,4'-bipyridinium triiodide
• Authors of publication: Yan-Qiong Sun; Jie Zhang; Guo-Yu Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o542 - o544
• a: 13.658 ± 0.003 Å
• b: 7.5018 ± 0.0015 Å
• c: 19.936 ± 0.004 Å
• α: 90°
• β: 93.37 ± 0.03°
• γ: 90°
• Cell volume: 2039.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1124
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes