Information card for entry 8103300

Structure parameters

• Formula: C27 H25 N3 O8 S3
• Calculated formula: C27 H25 N3 O8 S3
• SMILES: S(=O)(=O)(Nc1c(N(=O)=O)cccc1N(S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Crystal structure of 1-[bis(p-toluenesulfonyl)amino]-2-(p-toluenesulfonylamino)-3-nitrobenzene, C27H25N3O8S3
• Authors of publication: Shao-Bin Miao; Lei Cao; Bao-Ming Ji
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 1
• Pages of publication: 41
• a: 10.2147 ± 0.0011 Å
• b: 10.3124 ± 0.0011 Å
• c: 14.9403 ± 0.0017 Å
• α: 108.576 ± 0.001°
• β: 95.653 ± 0.001°
• γ: 105.324 ± 0.001°
• Cell volume: 1409.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0774
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No