Information card for entry 2206812

Structure parameters

• Chemical name: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-[(2-furyl)methyleneamino]- 1H-pyrazole-3-carbonitrile
• Formula: C16 H7 Cl2 F3 N4 O
• Calculated formula: C16 H7 Cl2 F3 N4 O
• SMILES: Clc1cc(C(F)(F)F)cc(Cl)c1n1nc(C#N)cc1/N=C/c1occc1
• Title of publication: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-[(2-furyl)methyleneamino]-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Zhong, Ping; Yang, Zhiping; Shi, Qian; Hu, Maolin; Li, Shuyan; Tang, Riyuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2972 - o2973
• a: 11.8828 ± 0.0009 Å
• b: 6.7072 ± 0.0005 Å
• c: 21.1191 ± 0.0016 Å
• α: 90°
• β: 92.084 ± 0.001°
• γ: 90°
• Cell volume: 1682.1 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1953
• Weighted residual factors for all reflections included in the refinement: 0.2039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes