Information card for entry 7034221

Structure parameters

• Formula: C18 H58 B20 Li2 N4 O8
• Calculated formula: C18 H58 B20 Li2 N4 O8
• SMILES: [Li]12([OH2])OC(=O)[C]3456[C]789([BH]%10%11%12[BH]69%13[BH]69%12[BH]%12%10%14[BH]%107%11[BH]7%11%12[BH]%126%14[BH]39%13[BH]5%11%12[BH]48%107)[O]1[Li]1([OH2])OC(=O)[C]3456[C]789([BH]%10%11%12[BH]69%13[BH]69%12[BH]%12%10%14[BH]%107%11[BH]7%11%12[BH]%126%14[BH]39%13[BH]5%11%12[BH]48%107)[O]12.[NH+](CCN(C)C)(C)C.[NH+](CCN(C)C)(C)C
• Title of publication: Reduction of hydroxy-functionalised carbaboranyl carboxylic acids and ketones by organolithium reagents.
• Authors of publication: Neumann, W.; Hiller, M.; Sárosi, M B; Lönnecke, P; Hey-Hawkins, E
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 14
• Pages of publication: 6638 - 6644
• a: 7.2752 ± 0.0003 Å
• b: 11.5518 ± 0.0004 Å
• c: 12.3958 ± 0.0005 Å
• α: 97.923 ± 0.003°
• β: 100.939 ± 0.003°
• γ: 103.876 ± 0.003°
• Cell volume: 974.44 ± 0.07 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No