Information card for entry 2214820

Structure parameters

• Chemical name: 4,6-Dimethylbenzene-1,3-disulfonamide
• Formula: C8 H12 N2 O4 S2
• Calculated formula: C8 H12 N2 O4 S2
• SMILES: c1(cc(c(cc1C)C)S(=O)(=O)N)S(=O)(=O)N
• Title of publication: 4,6-Dimethylbenzene-1,3-disulfonamide
• Authors of publication: B. Thimme Gowda; K. S. Babitha; Miroslav Tokarčík; Jozef Kožíšek; Hartmut Fuess
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3361 - o3361
• a: 14.4793 ± 0.0002 Å
• b: 8.052 ± 0.0001 Å
• c: 19.1935 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2237.72 ± 0.06 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes