Information card for entry 2014208

Structure parameters

• Chemical name: 1-(2,5-Dichlorophenyl)-3-methyl-5-phenyl-1H-pyrazole
• Formula: C16 H12 Cl2 N2
• Calculated formula: C16 H12 Cl2 N2
• SMILES: Clc1c(n2nc(cc2c2ccccc2)C)cc(Cl)cc1
• Title of publication: 1-(2,5-Dichlorophenyl)-3-methyl-5-phenyl-1<i>H</i>-pyrazole
• Authors of publication: Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o547 - o549
• a: 17.3805 ± 0.0003 Å
• b: 14.8094 ± 0.0002 Å
• c: 11.0596 ± 0.0002 Å
• α: 90°
• β: 90.7798 ± 0.0006°
• γ: 90°
• Cell volume: 2846.42 ± 0.08 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0547
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes