Information card for entry 7229926

Structure parameters

• Formula: C9 H12 Cl N5 O3
• Calculated formula: C9 H12 Cl N5 O3
• SMILES: Clc1ncc(CN(OCC)/C(=N/N(=O)=O)N)cc1
• Title of publication: Design, synthesis, and insecticidal activity of novel 1-alkoxy-2-nitroguanidines
• Authors of publication: Yang, Dongyan; Wan, Chuan; Xiao, Yumei; Che, Chuanliang; Rui, Changhui; Qin, Zhaohai
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 1838
• a: 11.7756 ± 0.0004 Å
• b: 9.1501 ± 0.0003 Å
• c: 11.4455 ± 0.0004 Å
• α: 90°
• β: 103.01 ± 0.003°
• γ: 90°
• Cell volume: 1201.57 ± 0.07 ų
• Cell temperature: 105.2 K
• Ambient diffraction temperature: 105.2 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: 0.0497
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No