Information card for entry 1501658

Structure parameters

• Formula: C16 H13 Cl3 N6 O2
• Calculated formula: C16 H13 Cl3 N6 O2
• SMILES: Clc1c(N=NC(N(=O)=O)=C2N(CCN2)Cc2cnc(Cl)cc2)c(Cl)ccc1
• Title of publication: Design, synthesis, crystal structure analysis, and insecticidal evaluation of phenylazoneonicotinoids.
• Authors of publication: Ye, Zhenjun; Xia, Shuang; Shao, Xusheng; Cheng, Jiagao; Xu, Xiaoyong; Xu, Zhiping; Li, Zhong; Qian, Xuhong
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2011
• Journal volume: 59
• Journal issue: 19
• Pages of publication: 10615 - 10623
• a: 16.4438 ± 0.0017 Å
• b: 10.2569 ± 0.0011 Å
• c: 11.1264 ± 0.0012 Å
• α: 90°
• β: 104.256 ± 0.002°
• γ: 90°
• Cell volume: 1818.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No