Information card for entry 4101893

Structure parameters

• Formula: C16.5 H23 K2 N1.5 O5.75
• Calculated formula: C16.5 H23 K2 N1.5 O5.75
• 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: 2010
• Journal volume: 132
• Pages of publication: 2099 - 2100
• a: 12.9463 ± 0.0013 Å
• b: 13.1712 ± 0.0014 Å
• c: 14.2459 ± 0.0015 Å
• α: 102.253 ± 0.008°
• β: 106.079 ± 0.008°
• γ: 95.609 ± 0.008°
• Cell volume: 2249.1 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.2183
• Weighted residual factors for all reflections included in the refinement: 0.2644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No