Information card for entry 2006581

Structure parameters

• Chemical name: N,N'-Di(benzenesulfonyl)sulfamide Dichloromethane Solvate (1/0.5)
• Formula: C12.5 H13 Cl N2 O6 S3
• Calculated formula: C12.5 H13 Cl N2 O6 S3
• SMILES: O=S(=O)(NS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1.ClCCl
• Title of publication: Polysulfonylamines. LXXXVII. Bis(benzenesulfonamido) Sulfone‒Dichloromethane (1/0.5)
• Authors of publication: Hiemisch, Oliver; Henschel, Dagmar; Blaschette, Armand; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1429 - 1432
• a: 11.6191 ± 0.0014 Å
• b: 12.576 ± 0.002 Å
• c: 13.474 ± 0.002 Å
• α: 106.666 ± 0.01°
• β: 100.155 ± 0.008°
• γ: 103.946 ± 0.01°
• Cell volume: 1765.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.0833
• Goodness-of-fit parameter for all reflections: 0.856
• Goodness-of-fit parameter for significantly intense reflections: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No