Information card for entry 2013296

Structure parameters

• Chemical name: Bis(borato)dodeca(tert-butoxo)octadecalithium
• Formula: C48 H108 B2 Li18 O18
• Calculated formula: C48 H108 B2 Li18 O18
• SMILES: B12[O]34[Li]5[O]6(C(C)(C)C)[Li]3[O]3(C(C)(C)C)[Li]7[O]82[Li]6[O]2(C(C)(C)C)[Li]6[O]5(C(C)(C)C)[Li]5[O]9(C(C)(C)C)[Li]4[O]4(C(C)(C)C)[Li]%10[O]%11(C(C)(C)C)[Li]%12[O]%13(C(C)(C)C)[Li]%14[O]%15(C(C)(C)C)[Li]%11[O]%11%10B%10[O]%16%14[Li]%15[O](C(C)(C)C)([Li]([O]165)[O](C(C)(C)C)([Li]82)[Li]%16[O]7(C(C)(C)C)[Li]%13[O]%12%10[Li]34)[Li]9%11
• Title of publication: An alkoxide cluster with 18 Li^+^ ions encapsulating two borate anions, [(^<i>t^</i>BuO)~12~Li~18~(BO~3~)~2~]
• Authors of publication: Tombul, Mustafa; Errington, R. John; Coxall, Robert A.; Clegg, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: m231 - m233
• a: 19.917 ± 0.003 Å
• b: 19.917 ± 0.003 Å
• c: 15.608 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5362 ± 1.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1519
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes