Information card for entry 2018599

Structure parameters

• Chemical name: Bis(4-methylphenylsulfonyl)amino 4-methylbenzenesulfonate
• Formula: C21 H21 N O7 S3
• Calculated formula: C21 H21 N O7 S3
• SMILES: S(=O)(=O)(N(S(=O)(=O)c1ccc(cc1)C)OS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Bis(4-methylphenylsulfonyl)amino 4-methylbenzenesulfonate: a new member of the (<i>R</i>SO~2~)ON(SO~2~<i>R</i>)~2~ family
• Authors of publication: Suarez, Sebastián; Doctorovich, Fabio; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o417 - o420
• a: 14.6523 ± 0.0006 Å
• b: 9.9342 ± 0.0005 Å
• c: 16.0953 ± 0.0006 Å
• α: 90°
• β: 99.355 ± 0.004°
• γ: 90°
• Cell volume: 2311.65 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1308
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes