Information card for entry 8102443

Structure parameters

• Chemical name: N-[1-(2,6-dichloro-4-trifluoromethyl) phenyl-3-cyano-1H-pyrazol-5-yl]-N'-4-methoxybenzoyl Thioureas
• Formula: C20 H12 Cl2 F3 N5 O2 S
• Calculated formula: C20 H12 Cl2 F3 N5 O2 S
• SMILES: Clc1cc(C(F)(F)F)cc(Cl)c1n1nc(cc1NC(=S)NC(=O)c1ccc(OC)cc1)C#N
• Title of publication: Crystal structure of N-[1-(2,6-dichloro-4-trifluoromethyl)phenyl-3-cyano-1H-pyrazol-5-yl]-N'-4-methoxybenzoyl thioureas, C20H12Cl2F3N5O2S
• Authors of publication: Xiao-Hong Zhang; Ping Zhong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 3
• Pages of publication: 395
• a: 12.501 ± 0.005 Å
• b: 24.987 ± 0.009 Å
• c: 7.667 ± 0.003 Å
• α: 90°
• β: 108.185 ± 0.007°
• γ: 90°
• Cell volume: 2275.3 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No