Information card for entry 2231118

Structure parameters

• Chemical name: 1-Cyano-<i>N</i>-(2,4,5-trichlorophenyl)cyclopropane-1-carboxamide
• Formula: C11 H7 Cl3 N2 O
• Calculated formula: C11 H7 Cl3 N2 O
• SMILES: Clc1cc(Cl)c(Cl)cc1NC(=O)C1(CC1)C#N
• Title of publication: 1-Cyano-<i>N</i>-(2,4,5-trichlorophenyl)cyclopropane-1-carboxamide
• Authors of publication: Liu, Hui-Jun; Weng, Jian-Quan; Tan, Cheng-Xia; Liu, Xing-Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1940
• a: 6.0068 ± 0.0018 Å
• b: 7.42 ± 0.002 Å
• c: 14.047 ± 0.004 Å
• α: 77.531 ± 0.005°
• β: 86.958 ± 0.005°
• γ: 84.483 ± 0.005°
• Cell volume: 608.1 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0515
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes