Information card for entry 2239719

Structure parameters

• Chemical name: 2,2,6,6-Tetrabromo-3,4,4,5-tetramethoxycyclohexanone
• Formula: C10 H14 Br4 O5
• Calculated formula: C10 H14 Br4 O5
• SMILES: C1(=O)C([C@H](C([C@@H](C1(Br)Br)OC)(OC)OC)OC)(Br)Br.C1(=O)C([C@@H](C([C@H](C1(Br)Br)OC)(OC)OC)OC)(Br)Br
• Title of publication: 2,2,6,6-Tetrabromo-3,4,4,5-tetramethoxycyclohexanone
• Authors of publication: Faizi, Md. Serajul Haque; Mashrai, Ashraf; Shahid, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o826
• a: 10.396 ± 0.005 Å
• b: 12.441 ± 0.005 Å
• c: 12.316 ± 0.005 Å
• α: 90°
• β: 105.502 ± 0.005°
• γ: 90°
• Cell volume: 1535 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes