Information card for entry 4101458

Structure parameters

• Formula: C28 H53 B11 Na2 O5
• Calculated formula: C28 H53 B11 Na2 O5
• SMILES: [Na][O]1CCCC1.O1CCOCC1.[Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[C]1234[C]56(Cc7c(C1)cccc7)[BH]1784[BH]493[BH]32[BH]2%104[BH]479[BH]798[BH]851[BH]16[BH]578[BH]321[BH]%10495
• 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: 10.6621 ± 0.0008 Å
• b: 28.285 ± 0.002 Å
• c: 12.8219 ± 0.0009 Å
• α: 90°
• β: 100.73 ± 0.002°
• γ: 90°
• Cell volume: 3799.1 ± 0.5 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: 0.1694
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.2739
• Weighted residual factors for all reflections included in the refinement: 0.3336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No