Information card for entry 2219785

Structure parameters

• Chemical name: 1,3,4,6-Tetrachloro-7,7-bis(4-chlorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione
• Formula: C20 H10 Cl6 O2
• Calculated formula: C20 H10 Cl6 O2
• SMILES: ClC1=C(Cl)C(=O)[C@]2(Cl)[C@](Cl)(C1=O)C(C2)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.ClC1=C(Cl)C(=O)[C@@]2(Cl)[C@@](Cl)(C1=O)C(C2)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
• Title of publication: 1,3,4,6-Tetrachloro-7,7-bis(4-chlorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione
• Authors of publication: Hu, Huayou; Li, Lei; Ji, Jun-Feng; Shen, Zhi-Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2151
• a: 8.671 ± 0.0017 Å
• b: 9.685 ± 0.0019 Å
• c: 12.864 ± 0.003 Å
• α: 105.49 ± 0.03°
• β: 97.11 ± 0.03°
• γ: 102.68 ± 0.03°
• Cell volume: 996.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1921
• 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