Information card for entry 2235354

Structure parameters

• Chemical name: 3-(4-Bromophenyl)-1-(4-chlorobenzyl)-1<i>H</i>-pyrazole-5-carbaldehyde
• Formula: C17 H12 Br Cl N2 O
• Calculated formula: C17 H12 Br Cl N2 O
• SMILES: Brc1ccc(c2cc(C=O)n(Cc3ccc(cc3)Cl)n2)cc1
• Title of publication: 3-(4-Bromophenyl)-1-(4-chlorobenzyl)-1<i>H</i>-pyrazole-5-carbaldehyde
• Authors of publication: Li, Fu-Rong; Zhang, Yu-Juan; Guo, Feng-Guang; Duan, Gui-Yun; Ge, Yan-Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2203
• a: 6.759 ± 0.005 Å
• b: 10.061 ± 0.005 Å
• c: 12.263 ± 0.005 Å
• α: 109.08 ± 0.005°
• β: 94.521 ± 0.005°
• γ: 93.098 ± 0.005°
• Cell volume: 782.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes