Information card for entry 8102142

Structure parameters

• Chemical name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(4- trifluoromethyl)methyleneimino]-1H-pyrazole-3-carbonitrile
• Formula: C19 H8 Cl2 F6 N4
• Calculated formula: C19 H8 Cl2 F6 N4
• SMILES: Clc1c(n2nc(cc2/N=C/c2ccc(C(F)(F)F)cc2)C#N)c(Cl)cc(c1)C(F)(F)F
• Title of publication: Crystal structure of 1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-5- ((4-trifluoromethyl)methyleneimino)-1H-pyrazole-3-carbonitrile, C~19~H~8~Cl~2~F~6~N~4~
• Authors of publication: Zhang, Xing-Guo; Chen, Mu-Wang; Hu, Mao-Lin; Zhong, Ping
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 3
• Pages of publication: 257 - 258
• a: 6.8064 ± 0.0007 Å
• b: 11.5989 ± 0.0012 Å
• c: 13.4207 ± 0.0014 Å
• α: 72.683 ± 0.002°
• β: 84.523 ± 0.002°
• γ: 83.237 ± 0.002°
• Cell volume: 1002.42 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1004
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2054
• Weighted residual factors for all reflections included in the refinement: 0.2171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No