Information card for entry 4101455

Structure parameters

• Formula: C42 H106 B22 Li4 O12
• Calculated formula: C42 H106 B22 Li4 O12
• SMILES: [O]1(C)CC[O](C)[Li]1[O]1CCCC1.[BH]1256[C]789[C]%10%11(CCC7)[BH]728[BH]28%12[BH]%13%14%15[BH]%17%18([BH]1%13([BH]59%17)[BH]67%12%15)[BH]1%10[BH]%112[BH]8%14%181.[Li]1([O](C)CC[O]1C)[O]1CCCC1
• Title of publication: Synthesis, structure, and reactivity of 13-vertex carboranes and 14-vertex metallacarboranes.
• Authors of publication: Deng, Liang; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 15
• Pages of publication: 5219 - 5230
• a: 26.847 ± 0.002 Å
• b: 11.2688 ± 0.0009 Å
• c: 22.1902 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6713.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1813
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2218
• Weighted residual factors for all reflections included in the refinement: 0.2962
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No