Information card for entry 4332520

Structure parameters

• Formula: C76 H121 Li5 O9
• Calculated formula: C76 H121 Li5 O9
• SMILES: [Li]12([O]34[Li]([O]56[Li]7([O]([Li]([O]1c1c(C(c8c4c(cc(c8)C(C)(C)C)C(C)(C)C)C)cc(cc1C(C)(C)C)C(C)(C)C)[O]127[Li]35[O](CC1)CC)c1c(cc(cc1C(c1cc(cc(c61)C(C)(C)C)C(C)(C)C)C)C(C)(C)C)C(C)(C)C)[O]1CCCC1)[O]1CCCC1)[O]1CCCC1
• Title of publication: Synthesis, Characterization, and Structural Determination of Polynuclear Lithium Aggregates and Factors Affecting Their Aggregation
• Authors of publication: Huang, Bor-Hunn; Ko, Bao-Tsan; Athar, Taimur; Lin, Chu-Chieh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 7348 - 7356
• a: 13.4259 ± 0.0007 Å
• b: 19.2911 ± 0.001 Å
• c: 29.6849 ± 0.0016 Å
• α: 90°
• β: 92.503 ± 0.001°
• γ: 90°
• Cell volume: 7681.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1974
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.2241
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No