Information card for entry 1556482

Structure parameters

• Formula: C12 H28 Br2 Ca O5
• Calculated formula: C12 H28 Br2 Ca O5
• SMILES: [Ca]12(Br)(Br)([O](C)CC[O]1C)([O](C)CC[O]2C)[O]1CCCC1
• Title of publication: Reduction of Bromo- and Iodo-2,6-bis(diphenylphosphanylmethyl)benzene with Magnesium and Calcium
• Authors of publication: Koch, A.; Krieck, S.; Gorls, H.; Westerhausen, M.
• Journal of publication: Inorganics
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 39
• a: 11.4609 ± 0.0003 Å
• b: 11.5457 ± 0.0003 Å
• c: 14.2003 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1879.04 ± 0.08 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.0452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No