Information card for entry 4105051

Structure parameters

• Formula: C24 H54 Ca O14
• Calculated formula: C24 H54 Ca O14
• SMILES: C(=O)([C@@H]([C@H](C(=O)O)C(C)(C)C)C(C)(C)C)O[Ca]([OH2])([OH2])([OH2])([OH2])OC(=O)[C@H]([C@@H](C(=O)O)C(C)(C)C)C(C)(C)C.O.O
• Title of publication: Asymmetry of the "Strongest" OHO Hydrogen Bond, in the Monoanion of (\±)-α,α'-Di-tert-butylsuccinate
• Authors of publication: Charles L. Perrin; Jonathan S. Lau; Yeong-Joon Kim; Phaneendrasai Karri; Curtis Moore; Arnold L. Rheingold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 13548 - 13554
• a: 6.4772 ± 0.0006 Å
• b: 14.4843 ± 0.0013 Å
• c: 17.5838 ± 0.0015 Å
• α: 90°
• β: 92.39 ± 0.002°
• γ: 90°
• Cell volume: 1648.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0496
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No