Information card for entry 4123646

Structure parameters

• Common name: jg04apr13
• Formula: C48 H118 Li6 N12 O10 P4
• Calculated formula: C48 H118 Li6 N12 O10 P4
• SMILES: C=C(C(C)(C)C)[O]12[Li]3([O]4(C(=C)C(C)(C)C)[Li]1([OH]15[Li]6([O]7(C(=C)C(C)(C)C)[Li]8([O]6(C(=C)C(C)(C)C)[Li]45[OH]38[Li]217)[O]=P(N(C)C)(N(C)C)N(C)C)[O]=P(N(C)C)(N(C)C)N(C)C)[O]=P(N(C)C)(N(C)C)N(C)C)[O]=P(N(C)C)(N(C)C)N(C)C
• Title of publication: Lithium Pinacolone Enolate Solvated by Hexamethylphosphoramide.
• Authors of publication: Guang, Jie; Liu, Qiyong Peter; Hopson, Russell; Williard, Paul G.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 23
• Pages of publication: 7347 - 7356
• a: 12.2709 ± 0.0007 Å
• b: 14.4105 ± 0.0007 Å
• c: 20.9053 ± 0.0009 Å
• α: 90°
• β: 101.099 ± 0.001°
• γ: 90°
• Cell volume: 3627.5 ± 0.3 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No