Information card for entry 2207948

Structure parameters

• Chemical name: 4-{(2,4-Dichlorophenyl)[5-hydroxy-1-phenyl-3-(trifluoromethyl)-1H-pyrazol-4- yl)methyl}-1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-ol monohydrate
• Formula: C27 H18 Cl2 F6 N4 O3
• Calculated formula: C27 H18 Cl2 F6 N4 O3
• SMILES: Clc1ccc(c(c1)Cl)C(c1c(O)n(nc1C(F)(F)F)c1ccccc1)c1c(O)n(nc1C(F)(F)F)c1ccccc1.O
• Title of publication: 4-{(2,4-Dichlorophenyl)[5-hydroxy-1-phenyl-3-(trifluoromethyl)-1<i>H</i>-pyrazol-4yl]methyl}-1-phenyl-3-(trifluoromethyl)-1<i>H</i>-pyrazol-5-ol monohydrate
• Authors of publication: Chang-Sheng Yao; Chen-Xia Yu; Shu-Jiang Tu; Xiang-Shan Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o771 - o773
• a: 19.214 ± 0.003 Å
• b: 14.821 ± 0.002 Å
• c: 19.639 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5592.6 ± 1.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.1559
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No