Information card for entry 4105050

Structure parameters

• Formula: C24 H56 Mg O15
• Calculated formula: C24 H56 Mg O15
• SMILES: C(=O)([C@H]([C@@H](C(=O)[O-])C(C)(C)C)C(C)(C)C)O.C(=O)([C@@H]([C@H](C(=O)[O-])C(C)(C)C)C(C)(C)C)O.[OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2].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: 6.3954 ± 0.0007 Å
• b: 31.99 ± 0.003 Å
• c: 16.2225 ± 0.0017 Å
• α: 90°
• β: 97.99 ± 0.004°
• γ: 90°
• Cell volume: 3286.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No