Information card for entry 2006817

Structure parameters

• Chemical name: 1,2-Benzenedisulfonylamine Acetonitrile Solvate (1/1)
• Formula: C8 H8 N2 O4 S2
• Calculated formula: C8 H8 N2 O4 S2
• SMILES: N1S(=O)(=O)c2c(S1(=O)=O)cccc2.N#CC
• Title of publication: Polysulfonylamines. XCVIII. 1,2-Benzenedisulfonylamine Acetonitrile Solvate (1/1)
• Authors of publication: Jones, Peter G.; Wirth, Andreas; Moers, Oliver; Blaschette, Armand
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1897 - 1899
• a: 7.372 ± 0.005 Å
• b: 7.688 ± 0.005 Å
• c: 10.76 ± 0.008 Å
• α: 83.56 ± 0.05°
• β: 81.6 ± 0.04°
• γ: 67.46 ± 0.04°
• Cell volume: 556.2 ± 0.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.0844
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for significantly intense reflections: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No