Information card for entry 4116045

Structure parameters

• Formula: C56 H108 B20 Er2 Na2 O12
• Calculated formula: C56 H108 B20 Er2 Na2 O12
• SMILES: [Er]123456789([O](C)CC[O]1C)[C]1%10(Cc%11ccccc%11)[BH]%11%125[BH]5%13%144[BH]4%153([C]32(Cc2ccccc2)[BH]2%167[BH]761[BH]16%17%16[BH]432[BH]%13%15%17[BH]%1151[BH]%10%1276)[Er]1234567%14([O](C)CC[O]1C)[C]1%10(Cc%11ccccc%11)[BH]%11%125[BH]5%1348[BH]4839[C]32(Cc2ccccc2)[BH]297[BH]761[BH]16%149[BH]432[BH]%138%14[BH]%1151[BH]%10%1276.[Na]12([O](C)CC[O]1C)[O](C)CC[O]2C.[Na]12([O](C)CC[O]1C)[O](C)CC[O]2C
• 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: 9.5966 ± 0.0015 Å
• b: 14.867 ± 0.003 Å
• c: 16.246 ± 0.003 Å
• α: 114.37 ± 0.011°
• β: 102.23 ± 0.008°
• γ: 90.44 ± 0.01°
• Cell volume: 2051.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No