Information card for entry 2235272

Structure parameters

• Chemical name: 2-Chloro-4-(3,3-dichloroallyloxy)-1-nitrobenzene
• Formula: C9 H6 Cl3 N O3
• Calculated formula: C9 H6 Cl3 N O3
• SMILES: N(=O)(=O)c1c(Cl)cc(OCC=C(Cl)Cl)cc1
• Title of publication: 2-Chloro-4-(3,3-dichloroallyloxy)-1-nitrobenzene
• Authors of publication: Yu, Xiao-feng; Xia, Zheng-jun; Li, Chun-ya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1598
• a: 12.476 ± 0.003 Å
• b: 12.775 ± 0.003 Å
• c: 7.223 ± 0.0014 Å
• α: 90°
• β: 92.32 ± 0.03°
• γ: 90°
• Cell volume: 1150.3 ± 0.4 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: 0.102
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes