Information card for entry 2205483

Structure parameters

• Chemical name: 5-{[(4-Chlorophenyl)methylene]amino}-1-[2,6-dichloro-4- (trifluoromethyl)phenyl]-1H-pyrazole-3-carbonitrile
• Formula: C18 H8 Cl3 F3 N4
• Calculated formula: C18 H8 Cl3 F3 N4
• SMILES: Clc1ccc(cc1)/C=N/c1n(nc(c1)C#N)c1c(Cl)cc(cc1Cl)C(F)(F)F
• Title of publication: 5-{[(4-Chlorophenyl)methylene]amino}-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Yang, Zhiping; Zhong, Ping; Shi, Qian; Tang, Riyuan; Li, Shuyan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o949 - o950
• a: 9.7553 ± 0.0009 Å
• b: 9.7554 ± 0.0009 Å
• c: 11.7319 ± 0.0011 Å
• α: 68.582 ± 0.001°
• β: 68.58 ± 0.001°
• γ: 69.34 ± 0.01°
• Cell volume: 936.05 ± 0.16 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: 0.0616
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes