Information card for entry 2232324

Structure parameters

• Chemical name: 4-Nitrophenyl 4-bromobenzoate
• Formula: C13 H8 Br N O4
• Calculated formula: C13 H8 Br N O4
• SMILES: Brc1ccc(C(=O)Oc2ccc(N(=O)=O)cc2)cc1
• Title of publication: 4-Nitrophenyl 4-bromobenzoate
• Authors of publication: Moreno-Fuquen, Rodolfo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3114
• a: 8.8177 ± 0.0004 Å
• b: 9.5279 ± 0.0005 Å
• c: 14.9394 ± 0.0005 Å
• α: 90°
• β: 99.024 ± 0.003°
• γ: 90°
• Cell volume: 1239.59 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.0644
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes