Information card for entry 2206176

Structure parameters

• Chemical name: 6-Nitro-1-(2-phenylethyl)-1H-benzimidazole
• Formula: C15 H13 N3 O2
• Calculated formula: C15 H13 N3 O2
• SMILES: O=N(=O)c1ccc2ncn(c2c1)CCc1ccccc1
• Title of publication: 6-Nitro-1-(2-phenylethyl)-1<i>H</i>-benzimidazole
• Authors of publication: Sema Öztürk Yıldırım; Mehmet Akkurt; Hasan Küçükbay; Ersin Orhan; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2038 - o2039
• a: 6.6382 ± 0.0006 Å
• b: 11.4258 ± 0.0006 Å
• c: 18.2702 ± 0.0016 Å
• α: 90°
• β: 107.039 ± 0.007°
• γ: 90°
• Cell volume: 1324.91 ± 0.19 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0669
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No