Information card for entry 1551755

Structure parameters

• Formula: C9 H8 Cl3 N O
• Calculated formula: C9 H8 Cl3 N O
• SMILES: ClC(=CCOc1c(Cl)cc(N)cc1)Cl
• Title of publication: Crystal Structure of 3-Chloro-4-(3,3-dichloroallyloxy)benzenamine
• Authors of publication: YANG, Hai-Yu; LI, Yu-Feng; LIU, Shan; FENG, Mei-Li; ZHU, Hong-Jun
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2010
• Journal volume: 26
• Pages of publication: 51
• a: 5.564 ± 0.0011 Å
• b: 14.832 ± 0.003 Å
• c: 26.399 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2178.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No