Information card for entry 2237050

Structure parameters

• Chemical name: 3,5-Dibromo-2,2,6,6,7,7-hexamethyloctane-4-one
• Formula: C14 H26 Br2 O
• Calculated formula: C14 H26 Br2 O
• SMILES: Br[C@H](C(C(C)(C)C)(C)C)C(=O)[C@@H](Br)C(C)(C)C.Br[C@@H](C(C(C)(C)C)(C)C)C(=O)[C@H](Br)C(C)(C)C
• Title of publication: 3,5-Dibromo-2,2,6,6,7,7-hexamethyloctane-4-one
• Authors of publication: Sorensen, Ted S.; Hou, Jianjun; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3367
• a: 14.602 ± 0.005 Å
• b: 9.963 ± 0.002 Å
• c: 10.974 ± 0.004 Å
• α: 90°
• β: 93.321 ± 0.013°
• γ: 90°
• Cell volume: 1593.8 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0392
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes