Information card for entry 7221575

Structure parameters

• Common name: 5-(2,6-dimethylphenyl)-2-formylpyrrole
• Chemical name: 5-(2,6-dimethylphenyl)-1H-pyrrole-2-carbaldehyde
• Formula: C13 H13 N O
• Calculated formula: C13 H13 N O
• SMILES: O=Cc1[nH]c(cc1)c1c(cccc1C)C
• Title of publication: Exploring the influence of steric hindrance and electronic nature of substituents in the supramolecular arrangements of 5-(substituted phenyl)-2-formylpyrroles
• Authors of publication: Figueira, Cláudia A.; Lopes, Patrícia S.; Gomes, Clara S. B.; Veiros, Luís F.; Gomes, Pedro T.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 33
• Pages of publication: 6406
• a: 7.9115 ± 0.0007 Å
• b: 23.9817 ± 0.0018 Å
• c: 11.4591 ± 0.001 Å
• α: 90°
• β: 96.844 ± 0.003°
• γ: 90°
• Cell volume: 2158.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1172
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No