Information card for entry 2102050

Structure parameters

• Formula: C21 H22 N2 O5 S2
• Calculated formula: C21 H22 N2 O5 S2
• SMILES: O=S(=O)(c1ccccc1)Nc1ccc(cc1)NS(=O)(=O)c1ccccc1.CC(C)=O
• Title of publication: Dimorphism and inclusion compounds of <i>N</i>,<i>N</i>'-di(benzenesulfonyl)-<i>p</i>-phenylenediamine
• Authors of publication: Nagel, Norbert; Bock, Hans; Eller, Peter
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 234 - 244
• a: 17.503 ± 0.002 Å
• b: 7.731 ± 0.0009 Å
• c: 15.188 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2055.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.1007
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No