Information card for entry 2236548

Structure parameters

• Chemical name: 2,3,6-Trichloro-5-(trichloromethyl)pyridine
• Formula: C6 H Cl6 N
• Calculated formula: C6 H Cl6 N
• SMILES: Clc1cc(c(nc1Cl)Cl)C(Cl)(Cl)Cl
• Title of publication: 2,3,6-Trichloro-5-(trichloromethyl)pyridine
• Authors of publication: Zhu, Xue-mei; Pei, Li-jun; Cai, Zhao-sheng; Song, Zhan-qian; Shang, Shi-bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2723
• a: 8.31 ± 0.0017 Å
• b: 17.018 ± 0.003 Å
• c: 7.316 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1034.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes