Information card for entry 7114891

Structure parameters

• Formula: C22 H43 B10 K O6
• Calculated formula: C22 H43 B10 K O6
• SMILES: [K]12345[O]6CC[O]2CC[O]1CC[O]3CC[O]4CC[O]5CC6.[C]1234[C]56(Cc7ccccc7C1)[BH]178[BH]9%10([H]8)[BH]8%11%12[BH]%131%10[BH]1%108[BH]8%11[BH]2([BH]39%12)[BH]46%108[BH]57%131
• Title of publication: The first full-sandwich potassacarborane and a novel ‘carbons-adjacent’ R2C2B10H11− monoanion
• Authors of publication: Zi, Guofu; Li, Hung-Wing; Xie, Zuowei
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 12
• Pages of publication: 1110
• a: 8.9528 ± 0.001 Å
• b: 18.667 ± 0.002 Å
• c: 18.642 ± 0.002 Å
• α: 90°
• β: 101.116 ± 0.002°
• γ: 90°
• Cell volume: 3057 ± 0.6 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: 0.0859
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No