Information card for entry 2204825

Structure parameters

• Chemical name: N-(p-Nitrophenylsulfonyl)-1H-pyrrole
• Formula: C10 H8 N2 O4 S
• Calculated formula: C10 H8 N2 O4 S
• SMILES: S(=O)(=O)(n1cccc1)c1ccc(N(=O)=O)cc1
• Title of publication: <i>N</i>-(<i>p</i>-Nitrophenylsulfonyl)-1<i>H</i>-pyrrole
• Authors of publication: Gültekin, Zeynep; Frey, Wolfgang; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2488 - o2490
• a: 12.7169 ± 0.0017 Å
• b: 7.5317 ± 0.0013 Å
• c: 11.2959 ± 0.0012 Å
• α: 90°
• β: 93.381 ± 0.012°
• γ: 90°
• Cell volume: 1080 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes