Information card for entry 4101456

Structure parameters

• Formula: C27 H53 B11 Na2 O4
• Calculated formula: C27 H53 B11 Na2 O4
• SMILES: [Na]([O]1CCCC1)[O]1CCCC1.[Na]([O]1CCCC1)[O]1CCCC1.[C]1234[C]56(CCC1)[B]17(c8ccccc8)[BH]86[BH]69%10[BH]%1145[BH]453[BH]32[BH]2%121[BH]143[BH]6%115[BH]%10%121[BH]7892
• 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: 15.322 ± 0.005 Å
• b: 11.64 ± 0.004 Å
• c: 20.559 ± 0.007 Å
• α: 90°
• β: 96.728 ± 0.007°
• γ: 90°
• Cell volume: 3641 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1678
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.2452
• Weighted residual factors for all reflections included in the refinement: 0.3317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No