Information card for entry 2205230

Structure parameters

• Chemical name: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-[(4-nitrophenyl)methyleneimino]- 1H-pyrazole-3-carbonitrile
• Formula: C18 H8 Cl2 F3 N5 O2
• Calculated formula: C18 H8 Cl2 F3 N5 O2
• SMILES: Clc1c(n2nc(cc2/N=C/c2ccc(N(=O)=O)cc2)C#N)c(Cl)cc(c1)C(F)(F)F
• Title of publication: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-[(4-nitrophenyl)methyleneimino]-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Zhong, Ping; Yang, Zhiping; Shi, Qian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o786 - o787
• a: 6.8108 ± 0.0008 Å
• b: 11.0797 ± 0.0012 Å
• c: 13.3766 ± 0.0015 Å
• α: 75.862 ± 0.002°
• β: 84.841 ± 0.002°
• γ: 81.296 ± 0.002°
• Cell volume: 966.09 ± 0.19 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: 0.07
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes