Information card for entry 2207878

Structure parameters

• Common name: N-methylpyrroledicarbaldehyde
• Chemical name: 1-Methylpyrrole-2,5-dicarbaldehyde
• Formula: C7 H7 N O2
• Calculated formula: C7 H7 N O2
• SMILES: O=Cc1n(c(cc1)C=O)C
• Title of publication: 1-Methylpyrrole-2,5-dicarbaldehyde
• Authors of publication: Dieltiens, Pieter E.M.; Vande Velde, Christophe M.L.; Geise, Herman J.; Blockhuys, Frank
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o347 - o349
• a: 4.65 ± 0.001 Å
• b: 6.457 ± 0.001 Å
• c: 22.386 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 672.1 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1071
• 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