Information card for entry 4105047

Structure parameters

• Formula: C24 H51 N O5
• Calculated formula: C24 H51 N O5
• SMILES: C(CC)[N+](CCC)(CCC)CCC.C(CC)[N+](CCC)(CCC)CCC.CC(C)(C)[C@H](C(=O)O)[C@H](C(C)(C)C)C(=O)[O-].CC(C)(C)[C@@H](C(=O)O)[C@@H](C(C)(C)C)C(=O)[O-].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: 19.615 ± 0.002 Å
• b: 16.4013 ± 0.0016 Å
• c: 17.4466 ± 0.0018 Å
• α: 90°
• β: 99.925 ± 0.002°
• γ: 90°
• Cell volume: 5528.8 ± 1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1256
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No