Information card for entry 2234463

Structure parameters

• Chemical name: 3,5-Dimethyl-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C12 H12 N2 O
• Calculated formula: C12 H12 N2 O
• SMILES: O=Cc1c(nn(c1C)c1ccccc1)C
• Title of publication: 3,5-Dimethyl-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Authors of publication: Al-Youbi, Abdulrahman O.; Asiri, Abdullah M.; Faidallah, Hassan M.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1051
• a: 6.6264 ± 0.0004 Å
• b: 6.7497 ± 0.0004 Å
• c: 22.6203 ± 0.0012 Å
• α: 90°
• β: 94.785 ± 0.005°
• γ: 90°
• Cell volume: 1008.19 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0925
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1886
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes