Information card for entry 2231404

Structure parameters

• Chemical name: 3,4-Dibromo-2,5-dimethyl-1-phenylsulfonyl-1<i>H</i>-pyrrole
• Formula: C12 H11 Br2 N O2 S
• Calculated formula: C12 H11 Br2 N O2 S
• SMILES: c1(c(c(c(C)n1S(=O)(=O)c1ccccc1)Br)Br)C
• Title of publication: 3,4-Dibromo-2,5-dimethyl-1-phenylsulfonyl-1<i>H</i>-pyrrole
• Authors of publication: Kanchanadevi, J.; Anbalagan, G.; Sureshbabu, R.; Mohanakrishnan, A. K.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2224
• a: 6.6248 ± 0.0004 Å
• b: 9.7172 ± 0.0006 Å
• c: 21.2083 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1365.27 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No