Information card for entry 2229090

Structure parameters

• Chemical name: 2-(1<i>H</i>-Benzimidazol-2-yl)-4-nitrophenol
• Formula: C13 H9 N3 O3
• Calculated formula: C13 H9 N3 O3
• SMILES: Oc1c(cc(N(=O)=O)cc1)c1nc2c([nH]1)cccc2
• Title of publication: 2-(1<i>H</i>-Benzimidazol-2-yl)-4-nitrophenol
• Authors of publication: Sun, Jingya; Tong, Xiangdi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o409
• a: 8.117 ± 0.003 Å
• b: 6.769 ± 0.002 Å
• c: 20.842 ± 0.003 Å
• α: 90°
• β: 99.235 ± 0.002°
• γ: 90°
• Cell volume: 1130.3 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.146
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes