Information card for entry 2007170

Structure parameters

• Chemical name: Di(4-nitrobenzenesulfonyl)amine Monohydrate
• Formula: C12 H11 N3 O9 S2
• Calculated formula: C12 H11 N3 O9 S2
• SMILES: N(S(=O)(=O)c1ccc(N(=O)=O)cc1)S(=O)(=O)c1ccc(N(=O)=O)cc1.O
• Title of publication: Polysulfonylamines. C. Bis(4-nitrobenzenesulfonyl)amine Monohydrate
• Authors of publication: Moers, Oliver; Jones, Peter G.; Blaschette, Armand
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 504 - 507
• a: 12.558 ± 0.004 Å
• b: 5.4771 ± 0.0015 Å
• c: 23.207 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1596.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for all reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.0724
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No