Information card for entry 4332518

Structure parameters

• Formula: C79 H119 Li5 O8
• Calculated formula: C79 H119 Li5 O8
• SMILES: [Li]12([O]3[Li]4[O]5[Li]([O]6CCCC6)[O]24([Li]2[O]1([Li]([O]2c1c(cc(cc1C(c1cc(cc(c51)C(C)(C)C)C(C)(C)C)C)C(C)(C)C)C(C)(C)C)[O]1CCCC1)c1c(C(c2c3c(cc(c2)C(C)(C)C)C(C)(C)C)C)cc(cc1C(C)(C)C)C(C)(C)C)Cc1ccccc1)[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: 13.5458 ± 0.0007 Å
• b: 19.4938 ± 0.001 Å
• c: 29.5675 ± 0.0015 Å
• α: 90°
• β: 91.843 ± 0.001°
• γ: 90°
• Cell volume: 7803.5 ± 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: 0.1543
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.2095
• Weighted residual factors for all reflections included in the refinement: 0.2392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No