Information card for entry 4123647

Structure parameters

• Common name: jg11mar13
• Formula: C44 H100 Li4 N12 O8 P4
• Calculated formula: C44 H100 Li4 N12 O8 P4
• SMILES: C1(=CCCC1)[O]12[Li]3([O]4(C5=CCCC5)[Li]1([O]1(C5=CCCC5)[Li]4([O]3(C3=CCCC3)[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)[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: 12.28 ± 0.002 Å
• b: 12.436 ± 0.002 Å
• c: 22.118 ± 0.004 Å
• α: 94.906 ± 0.006°
• β: 104.544 ± 0.006°
• γ: 101.318 ± 0.007°
• Cell volume: 3173.4 ± 0.9 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.2108
• Weighted residual factors for all reflections included in the refinement: 0.2373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No