Information card for entry 2228313

Structure parameters

• Chemical name: Benzoic acid‒2,2'-biimidazole (2/1)
• Formula: C20 H18 N4 O4
• Calculated formula: C20 H18 N4 O4
• SMILES: c1([nH]ccn1)c1[nH]ccn1.C(=O)(c1ccccc1)O.C(=O)(c1ccccc1)O
• Title of publication: Benzoic acid‒2,2'-biimidazole (2/1)
• Authors of publication: Gao, Xiaoli; Zhu, Miaoli
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3124
• a: 11.232 ± 0.005 Å
• b: 5.082 ± 0.002 Å
• c: 16.342 ± 0.007 Å
• α: 90°
• β: 99.832 ± 0.006°
• γ: 90°
• Cell volume: 919.1 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.254
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes