Information card for entry 4101457

Structure parameters

• Formula: C26 H51 B11 Na2 O4
• Calculated formula: C26 H51 B11 Na2 O4
• SMILES: [BH]123[BH]456[BH]78[BH]9%10%11[BH]%12([BH]%13%141[BH]19%12[BH]9%12%14[BH]35%13[BH]68%12[BH]7%1119)[C]1%10[C]24Cc2c(C1)cccc2.[Na]([O]1CCCC1)[O]1CCCC1.[Na]([O]1CCCC1)[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: 11.7337 ± 0.0006 Å
• b: 24.0688 ± 0.0011 Å
• c: 24.6327 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6956.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1629
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2211
• Weighted residual factors for all reflections included in the refinement: 0.2975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No