Information card for entry 2214900

Structure parameters

• Common name: p-Nitrophenyl benzenesulfonate
• Chemical name: 4-Nitrophenyl benzenesulfonate
• Formula: C12 H9 N O5 S
• Calculated formula: C12 H9 N O5 S
• SMILES: S(=O)(=O)(c1ccccc1)Oc1ccc(cc1)N(=O)=O
• Title of publication: 4-Nitrophenyl benzenesulfonate
• Authors of publication: Vembu, Nagarajan; Sparkes, Hazel A.; Howard, Judith A. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3543 - o3543
• a: 10.015 ± 0.003 Å
• b: 10.852 ± 0.004 Å
• c: 11.396 ± 0.004 Å
• α: 90°
• β: 101.651 ± 0.008°
• γ: 90°
• Cell volume: 1213 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0553
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes