Information card for entry 8103156

Structure parameters

• Chemical name: N-[1-(2,6-dichloro-4-trifluoromethyl) phenyl-3-cyano-1H-pyrazol-5-yl]-N'-4-chlorobenzoyl Thioureas
• Formula: C19 H9 Cl3 F3 N5 O S
• Calculated formula: C19 H9 Cl3 F3 N5 O S
• SMILES: S=C(NC(=O)c1ccc(cc1)Cl)Nc1n(nc(c1)C#N)c1c(cc(cc1Cl)C(F)(F)F)Cl
• Title of publication: Crystal structure of N-[1-(2,6-dichloro-4-trifluoro- methyl)-phenyl-3-cyano-1H-pyrazol-5-yl]-N'-4-chlorobenzoyl-thiourea, C19H9Cl3F3N5OS
• Authors of publication: Jun Dai; Xiao-Hong Zhang; Chenghai Wu; Mingmin Wang; Ping Zhong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 3
• Pages of publication: 307
• a: 16.9725 ± 0.0016 Å
• b: 7.3779 ± 0.0007 Å
• c: 17.3459 ± 0.0017 Å
• α: 90°
• β: 94.28 ± 0.002°
• γ: 90°
• Cell volume: 2166 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No