Information card for entry 8102754

Structure parameters

• Formula: C12 H9 Br N2 O2
• Calculated formula: C12 H9 Br N2 O2
• SMILES: N(=O)(=O)c1ccc(Nc2ccc(Br)cc2)cc1
• Title of publication: Crystal structure of N-(4-bromophenyl)-4-nitrobenzeneamine, C12H9BrN2O2
• Authors of publication: Hong Li; Li-Ming Qiang; Jun-Ling Si; Duo-Bin Mao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 473
• a: 15.1396 ± 0.0018 Å
• b: 6.713 ± 0.0008 Å
• c: 23.575 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2396 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No