Information card for entry 2210397

Structure parameters

• Chemical name: 5-[(4-Bromophenyl)methyleneimino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]- 1H-pyrazole-3-carbonitrile
• Formula: C18 H8 Br Cl2 F3 N4
• Calculated formula: C18 H8 Br Cl2 F3 N4
• SMILES: Brc1ccc(cc1)/C=N/c1n(nc(c1)C#N)c1c(Cl)cc(cc1Cl)C(F)(F)F
• Title of publication: 5-[(4-Bromophenyl)methyleneimino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Li, Shu-Yan; Zhong, Ping; Hu, Mao-Lin; Luo, Yi; Li, Jin-Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3821 - o3822
• a: 9.793 ± 0.003 Å
• b: 9.793 ± 0.003 Å
• c: 11.865 ± 0.003 Å
• α: 68.361 ± 0.003°
• β: 68.361 ± 0.003°
• γ: 69.17°
• Cell volume: 950.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1197
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes