Information card for entry 8101773

Structure parameters

• Chemical name: 2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrole
• Formula: C12 H12 N2 O2
• Calculated formula: C12 H12 N2 O2
• SMILES: O=N(=O)c1ccc(cc1)n1c(C)ccc1C
• Title of publication: Crystal structure of 2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrole, C~24~H~24~N~4~O~4~
• Authors of publication: Ramos Silva, M.; Matos Beja, A.; Paixão, J. A.; Cabral, A. M. T. D. V.; Barradas, F. I. F.; Paliteiro, C.; Sobral, A. J. F. N.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 2
• Pages of publication: 273 - 274
• a: 12.66 ± 0.006 Å
• b: 13.8928 ± 0.0013 Å
• c: 13.448 ± 0.008 Å
• α: 90°
• β: 104.26 ± 0.05°
• γ: 90°
• Cell volume: 2292.4 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.3948
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1994
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No