Information card for entry 2013928

Structure parameters

• Common name: p-Nitrophenyl 3-nitrobenzenesulfonate
• Chemical name: 4-Nitrophenyl 3-nitrobenzenesulfonate
• Formula: C12 H8 N2 O7 S
• Calculated formula: C12 H8 N2 O7 S
• SMILES: S(=O)(=O)(Oc1ccc(N(=O)=O)cc1)c1cc(N(=O)=O)ccc1
• Title of publication: Layer architecture in 4-nitrophenyl and 4-chlorophenyl 3-nitrobenzenesulfonate at 100K
• Authors of publication: Vembu, Nagarajan; Nallu, Maruthai; Durmus, Semih; Panzner, Matthew; Garrison, Jered; Youngs, Wiley J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o248 - o251
• a: 7.891 ± 0.002 Å
• b: 8.798 ± 0.003 Å
• c: 18.829 ± 0.006 Å
• α: 90°
• β: 94.597 ± 0.005°
• γ: 90°
• Cell volume: 1303 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes