Information card for entry 2226071

Structure parameters

• Chemical name: 4-Nitrobenzoic acid‒2,2'-biimidazole (2/1)
• Formula: C20 H16 N6 O8
• Calculated formula: C20 H16 N6 O8
• SMILES: C(=O)(c1ccc(cc1)N(=O)=O)O.c1(ncc[nH]1)c1ncc[nH]1.C(=O)(c1ccc(cc1)N(=O)=O)O
• Title of publication: 4-Nitrobenzoic acid‒2,2'-biimidazole (2/1)
• Authors of publication: Liu, Xin; Zhu, Weiqun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1245
• a: 4.852 ± 0.001 Å
• b: 10.9245 ± 0.001 Å
• c: 19.7981 ± 0.001 Å
• α: 90°
• β: 90.496 ± 0.001°
• γ: 90°
• Cell volume: 1049.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0687
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes