Information card for entry 2004106

Structure parameters

• Chemical name: 1-phenyl-3-(4-methylphenyl)-5-cyanomethylpyrazole
• Formula: C18 H15 N3
• Calculated formula: C18 H15 N3
• SMILES: n1(nc(c2ccc(C)cc2)cc1CC#N)c1ccccc1
• Title of publication: 5-Cyanomethyl-3-(4-methylphenyl)-1-phenylpyrazole
• Authors of publication: Singh, S. K.; Kumar, A.; Vats, A.; Bisht, K. S.; Parmar, V. S.; Errington, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2404 - 2406
• a: 30.061 ± 0.014 Å
• b: 7.218 ± 0.004 Å
• c: 14.283 ± 0.008 Å
• α: 90°
• β: 103.26 ± 0.04°
• γ: 90°
• Cell volume: 3017 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1053
• Residual factor for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections: 0.194
• Weighted residual factors for significantly intense reflections: 0.194
• Goodness-of-fit parameter for all reflections: 1.035
• Goodness-of-fit parameter for significantly intense reflections: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No