Information card for entry 2234287

Structure parameters

• Chemical name: 3-Acetyl-1,5-diphenyl-1<i>H</i>-pyrazole-4-carbonitrile
• Formula: C18 H13 N3 O
• Calculated formula: C18 H13 N3 O
• SMILES: n1(nc(c(c1c1ccccc1)C#N)C(=O)C)c1ccccc1
• Title of publication: 3-Acetyl-1,5-diphenyl-1<i>H</i>-pyrazole-4-carbonitrile
• Authors of publication: Abdel-Aziz, Hatem A.; Ghabbour, Hazem A.; Chantrapromma, Suchada; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1095 - o1096
• a: 6.8322 ± 0.0002 Å
• b: 16.8974 ± 0.0005 Å
• c: 25.7968 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2978.15 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes