Information card for entry 4116043

Structure parameters

• Formula: C72 H128 B20 Na2 O10 Y2
• Calculated formula: C72 H126 B20 Na2 O10 Y2
• SMILES: [Y]12345678([O]9CCCC9)[C]9%10(Cc%11ccccc%11)[BH]%11%122[BH]2%133[C]31(Cc1ccccc1)[BH]1%144[BH]4%15%165[BH]569([BH]6%10%11[B]9%10%122[BH]%1331[BH]%1449[BH]%1556%10)[Y]123456%16([C]9%10(Cc%11ccccc%11)[BH]%11%122[BH]2%133[C]31(Cc1ccccc1)[BH]1%144[BH]4%1557[BH]5698[BH]6%10%11[B]78%122[BH]%1331[BH]%1447[BH]%15568)[O]1CCCC1.[Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Synthesis, Structure, and Bonding of d0/fn Metallacarboranes Incorporating the η7-Carboranyl Ligand
• Authors of publication: Kwoli Chui; Qingchuan Yang; Thomas C. W. Mak; Wai Han Lam; Zhenyang Lin; Zuowei Xie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 5758 - 5764
• a: 16.354 ± 0.002 Å
• b: 14.331 ± 0.0019 Å
• c: 19.469 ± 0.003 Å
• α: 90°
• β: 105.59 ± 0.008°
• γ: 90°
• Cell volume: 4395.1 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.0918
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.2015
• Weighted residual factors for all reflections included in the refinement: 0.2165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No