Information card for entry 2214129

Structure parameters

• Chemical name: <i>N</i>-Acetyl-<i>N</i>'-{3-cyano-1-[2,6-dichloro-4- (trifluoromethyl)phenyl]pyrazol-5-yl}thiourea
• Formula: C14 H8 Cl2 F3 N5 O S
• Calculated formula: C14 H8 Cl2 F3 N5 O S
• SMILES: Clc1cc(C(F)(F)F)cc(Cl)c1n1nc(cc1NC(=S)NC(=O)C)C#N
• Title of publication: <i>N</i>-Acetyl-<i>N</i>'-{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl}thiourea
• Authors of publication: Zhang, Xiao-Hong; Zhong, Ping; Lin, Qiao-Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3077 - o3077
• a: 9.0015 ± 0.0008 Å
• b: 14.3443 ± 0.0013 Å
• c: 13.3019 ± 0.0012 Å
• α: 90°
• β: 90.803 ± 0.002°
• γ: 90°
• Cell volume: 1717.4 ± 0.3 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: 0.0861
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.276
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes