Information card for entry 2221220

Structure parameters

• Chemical name: 2,5-Dimethyl-1-phenylsulfonyl-1<i>H</i>-pyrrole-3,4-dicarbaldehyde
• Formula: C14 H13 N O4 S
• Calculated formula: C14 H13 N O4 S
• SMILES: S(=O)(=O)(n1c(c(c(c1C)C=O)C=O)C)c1ccccc1
• Title of publication: 2,5-Dimethyl-1-phenylsulfonyl-1<i>H</i>-pyrrole-3,4-dicarbaldehyde
• Authors of publication: Seshadri, P. R.; Balakrishnan, B.; Ilangovan, K.; Sureshbabu, R.; Mohanakrishnan, A. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o531
• a: 9.0257 ± 0.0003 Å
• b: 12.624 ± 0.0005 Å
• c: 11.9914 ± 0.0005 Å
• α: 90°
• β: 97.7 ± 0.002°
• γ: 90°
• Cell volume: 1353.99 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes