Information card for entry 2234122

Structure parameters

• Chemical name: 1-Phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C10 H8 N2 O
• Calculated formula: C10 H8 N2 O
• SMILES: O=Cc1cnn(c1)c1ccccc1
• Title of publication: 1-Phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Authors of publication: Asiri, Abdullah M.; Faidallah, Hassan M.; Sobahi, Tariq R.; 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: o1088
• a: 11.1657 ± 0.001 Å
• b: 5.0858 ± 0.0004 Å
• c: 15.3034 ± 0.0011 Å
• α: 90°
• β: 111.13 ± 0.009°
• γ: 90°
• Cell volume: 810.6 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes