Information card for entry 2210440

Structure parameters

• Chemical name: N-(4-Bromobenzylidene)-3-nitroaniline
• Formula: C13 H9 Br N2 O2
• Calculated formula: C13 H9 Br N2 O2
• SMILES: Brc1ccc(cc1)/C=N/c1cccc(N(=O)=O)c1
• Title of publication: <i>N</i>-(4-Bromobenzylidene)-3-nitroaniline
• Authors of publication: Sun, Shao-Fa; Ma, Rong-Ming; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3612 - o3613
• a: 13.501 ± 0.002 Å
• b: 3.939 ± 0.0005 Å
• c: 22.433 ± 0.003 Å
• α: 90°
• β: 98.016 ± 0.002°
• γ: 90°
• Cell volume: 1181.3 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• 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: 0.105
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes