Information card for entry 2234246

Structure parameters

• Chemical name: 1,3-Diphenyl-4,5-dihydro-1<i>H</i>-pyrazol-5-one
• Formula: C15 H12 N2 O
• Calculated formula: C15 H12 N2 O
• SMILES: O=C1N(N=C(C1)c1ccccc1)c1ccccc1
• Title of publication: 1,3-Diphenyl-4,5-dihydro-1<i>H</i>-pyrazol-5-one
• Authors of publication: Baddeley, Thomas C.; Wardell, Solange M. S. V.; Tiekink, Edward R. T.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1016 - o1017
• a: 11.1823 ± 0.0003 Å
• b: 11.7503 ± 0.0004 Å
• c: 9.6443 ± 0.0002 Å
• α: 90°
• β: 113.998 ± 0.002°
• γ: 90°
• Cell volume: 1157.68 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0526
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes