Information card for entry 4123648

Structure parameters

• Formula: C42 H98 Li4 N9 O7 P3
• Calculated formula: C42 H98 Li4 N9 O7 P3
• SMILES: C=C(C(C)(C)C)[O]12[Li]3([O]4(C(=C)C(C)(C)C)[Li]1([O]1(C(=C)C(C)(C)C)[Li]4([O]3(C(=C)C(C)(C)C)[Li]21)[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: 12.2344 ± 0.0014 Å
• b: 15.055 ± 0.0019 Å
• c: 32.394 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5966.6 ± 1.2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.2489
• Weighted residual factors for all reflections included in the refinement: 0.2591
• Goodness-of-fit parameter for all reflections included in the refinement: 2.208
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No