Information card for entry 2231897

Structure parameters

• Chemical name: 3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C16 H11 Br N2 O
• Calculated formula: C16 H11 Br N2 O
• SMILES: Brc1ccc(cc1)c1nn(c2ccccc2)cc1C=O
• Title of publication: 3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Authors of publication: Prasath, R.; Bhavana, P.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2650
• a: 17.7233 ± 0.0004 Å
• b: 3.863 ± 0.0001 Å
• c: 20.4224 ± 0.0005 Å
• α: 90°
• β: 110.137 ± 0.003°
• γ: 90°
• Cell volume: 1312.75 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0261
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes