Information card for entry 4112653

Structure parameters

• Formula: C8 Cl4 N2
• Calculated formula: C7.98 Cl4.02 N1.98
• Title of publication: Characterization of Complicated New Polymorphs of Chlorothalonil by X-ray Diffraction and Computer Crystal Structure Prediction
• Authors of publication: Maryjane Tremayne; Leanne Grice; James C. Pyatt; Colin C. Seaton; Benson M. Kariuki; Helen H. Y. Tsui; Sarah L. Price; Julian C. Cherryman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 7071 - 7081
• a: 9.278 ± 0.004 Å
• b: 9.278 ± 0.004 Å
• c: 10.093 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 752.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections: 0.1451
• Weighted residual factors for significantly intense reflections: 0.1447
• Goodness-of-fit parameter for all reflections: 1.176
• Goodness-of-fit parameter for significantly intense reflections: 1.183
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No