Information card for entry 2222864

Structure parameters

• Chemical name: (<i>E</i>)-Methyl 2,6-dichloro-<i>N</i>-cyanobenzimidate
• Formula: C9 H6 Cl2 N2 O
• Calculated formula: C9 H6 Cl2 N2 O
• SMILES: Clc1c(c(Cl)ccc1)/C(=N\C#N)OC
• Title of publication: (<i>E</i>)-Methyl 2,6-dichloro-<i>N</i>-cyanobenzimidate
• Authors of publication: Wu, Xiao-Ai; Yin, Ping; He, Ling; Li, Zi-Cheng; Huang, Wen-Cai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1837
• a: 21.199 ± 0.004 Å
• b: 8.548 ± 0.003 Å
• c: 15.005 ± 0.004 Å
• α: 90°
• β: 128.49 ± 0.04°
• γ: 90°
• Cell volume: 2128.2 ± 1.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes