Information card for entry 2230912

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C16 H11 Cl N2 O
• Calculated formula: C16 H11 Cl N2 O
• SMILES: O=Cc1cn(nc1c1ccc(cc1)Cl)c1ccccc1
• Title of publication: 3-(4-Chlorophenyl)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Authors of publication: Fun, Hoong-Kun; Arshad, Suhana; Malladi, Shridhar; Selvam, R.; Isloor, Arun M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1783 - o1784
• a: 16.0429 ± 0.0004 Å
• b: 4.8585 ± 0.0001 Å
• c: 16.796 ± 0.0004 Å
• α: 90°
• β: 96.581 ± 0.001°
• γ: 90°
• Cell volume: 1300.53 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes