Information card for entry 2210049

Structure parameters

• Chemical name: (4Z)-3-Methyl-1-phenyl-4-{(phenyl)[4-(trifluoromethoxy)anilino]methylene}- 1H-pyrazol-5(4H)-one
• Formula: C24 H18 F3 N3 O2
• Calculated formula: C24 H18 F3 N3 O2
• SMILES: CC1=NN(C(=O)/C1=C(c1ccccc1)\Nc1ccc(cc1)OC(F)(F)F)c1ccccc1
• Title of publication: (4<i>Z</i>)-3-Methyl-1-phenyl-4-{(phenyl)[4-(trifluoromethoxy)anilino]methylene}-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Authors of publication: Hai-Zhen Xu; You-Quan Zhu; Hai-Bin Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3678 - o3680
• a: 8.0696 ± 0.0009 Å
• b: 11.0945 ± 0.0012 Å
• c: 13.1253 ± 0.0014 Å
• α: 106.698 ± 0.004°
• β: 99.688 ± 0.005°
• γ: 108.459 ± 0.009°
• Cell volume: 1023.2 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes