Information card for entry 4129679

Structure parameters

• Formula: C78 H120 Li6 N6 O12
• Calculated formula: C78 H120 Li6 N6 O12
• SMILES: [O]123C(=C/[N](=C/4C[C@H]5CC[C@@]4(C5(C)C)C)[Li]41[O]15C(=C/[N](=C\6[C@@]7(CC[C@H](C6)C7(C)C)C)[Li]31[O]13C(=C/[N](=C6/[C@@]7(CC[C@H](C6)C7(C)C)C)[Li]63[O]37C(=C/[N](=C8/[C@@]9(CC[C@H](C8)C9(C)C)C)[Li]57[O]54C(=C/[N](=C4\C[C@@H]7C([C@]4(CC7)C)(C)C)[Li]35[O]36C(=C/[N](=C/4C[C@@H]5C([C@]4(CC5)C)(C)C)[Li]213)OC)OC)OC)OC)OC)OC
• Title of publication: Solid-State and Solution Structures of Glycinimine-Derived Lithium Enolates.
• Authors of publication: Jin, Kyoung Joo; Collum, David B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 45
• Pages of publication: 14446 - 14455
• a: 14.4697 ± 0.0007 Å
• b: 19.4187 ± 0.0008 Å
• c: 16.725 ± 0.0008 Å
• α: 90°
• β: 101.333 ± 0.002°
• γ: 90°
• Cell volume: 4607.8 ± 0.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No