Information card for entry 2208203

Structure parameters

• Chemical name: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-[(2-hydroxybenzylidene)amino]- 1H-pyrazole-3-carbonitrile
• Formula: C18 H9 Cl2 F3 N4 O
• Calculated formula: C18 H9 Cl2 F3 N4 O
• SMILES: N#Cc1nn(c(c1)/N=C/c1ccccc1O)c1c(Cl)cc(cc1Cl)C(F)(F)F
• Title of publication: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-[(2-hydroxybenzylidene)amino]-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Yang, Zhi-Ping; Zhong, Ping; Shi, Qian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o783 - o784
• a: 7.4482 ± 0.0009 Å
• b: 9.376 ± 0.0011 Å
• c: 13.1365 ± 0.0016 Å
• α: 90°
• β: 98.82 ± 0.002°
• γ: 90°
• Cell volume: 906.53 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes