Information card for entry 2236744

Structure parameters

• Chemical name: 2,5-Dichloro-3,6-diisopropylcyclohexa-2,5-diene-1,4-dione
• Formula: C12 H14 Cl2 O4
• Calculated formula: C12 H14 Cl2 O4
• SMILES: CC(OC1=C(Cl)C(=O)C(=C(C1=O)Cl)OC(C)C)C
• Title of publication: 2,5-Dichloro-3,6-diisopropylcyclohexa-2,5-diene-1,4-dione
• Authors of publication: Li, Ping; Wang, Hai; Dong, Jian; Chen, Hong-Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2672
• a: 10.286 ± 0.002 Å
• b: 15.034 ± 0.003 Å
• c: 9.621 ± 0.002 Å
• α: 90°
• β: 109.022 ± 0.004°
• γ: 90°
• Cell volume: 1406.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes