Information card for entry 4101459

Structure parameters

• Formula: C25 H57 B11 Ca O5
• Calculated formula: C25 H57 B11 Ca O5
• SMILES: [Ca]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[BH]2345[BH]67[BH]89%10[BH]%11%12%13%14[BH]%15%16%17[BH]2([BH]25%15[BH]5%154[BH]368[BH]9%12%15[BH]%11%1625)[C]1%13%17[C]7%10%14CCC1
• 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: 9.8243 ± 0.0008 Å
• b: 19.2794 ± 0.0015 Å
• c: 18.2812 ± 0.0015 Å
• α: 90°
• β: 92.967 ± 0.001°
• γ: 90°
• Cell volume: 3457.9 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1078
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No