Information card for entry 2223905

Structure parameters

• Chemical name: 4-Nitrophenyl 4-bromobenzenesulfonate
• Formula: C12 H8 Br N O5 S
• Calculated formula: C12 H8 Br N O5 S
• SMILES: Brc1ccc(S(=O)(=O)Oc2ccc(cc2)N(=O)=O)cc1
• Title of publication: 4-Nitrophenyl 4-bromobenzenesulfonate
• Authors of publication: Vembu, Nagarajan; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2681
• a: 13.15 ± 0.002 Å
• b: 8.3387 ± 0.001 Å
• c: 12.292 ± 0.002 Å
• α: 90°
• β: 105.932 ± 0.007°
• γ: 90°
• Cell volume: 1296.1 ± 0.3 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 6
• 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: 0.0555
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes