Information card for entry 2020085

Structure parameters

• Chemical name: 6,6,12,12-Tetrachlorotricyclo[8.2.0.0^4,7^]dodecane-5,11-dione
• Formula: C12 H12 Cl4 O2
• Calculated formula: C12 H12 Cl4 O2
• SMILES: ClC1(Cl)[C@H]2CC[C@H]3C(=O)C(Cl)(Cl)[C@H]3CC[C@H]2C1=O.ClC1(Cl)[C@@H]2CC[C@@H]3C(=O)C(Cl)(Cl)[C@@H]3CC[C@@H]2C1=O
• Title of publication: Crystal structure of 6,6,12,12-tetrachlorotricyclo[8.2.0.04,7]dodecane-5,11-dione
• Authors of publication: Turan Akın, Esra; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: 1000
• a: 10.9786 ± 0.0003 Å
• b: 10.9374 ± 0.0003 Å
• c: 23.5429 ± 0.0005 Å
• α: 90°
• β: 97.554 ± 0.002°
• γ: 90°
• Cell volume: 2802.43 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1102
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes