Information card for entry 2004864

Structure parameters

• Chemical name: 2,6-dichloro-3,5-dimethoxy-2,5-cyclohexadiene-1,4-dione
• Formula: C8 H6 Cl2 O4
• Calculated formula: C8 H6 Cl2 O4
• SMILES: COC1=C(Cl)C(=O)C(=C(C1=O)OC)Cl
• Title of publication: 3,5-Dichloro-2,6-dimethoxycyclohexa-2,5-diene-1,4-dione
• Authors of publication: Mukherjee, S.; Bisht, K. S.; Parmar, V. S.; Errington, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1211 - 1213
• a: 9.84 ± 0.007 Å
• b: 16.198 ± 0.012 Å
• c: 5.69 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 906.9 ± 1.1 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.0875
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No