Information card for entry 4076220

Structure parameters

• Formula: C44 H106 B20 Er2 N2 Na2 O8
• Calculated formula: C44 H106 B20 Er2 N2 Na2 O8
• SMILES: [BH]1234[BH]567[CH]89[BH]%10%11%12[BH]%13%14%15%16[BH]%17%18%19[BH]%201([C]12%18CC[N](C)([Er]2479%12%161([O]1CCCC1)[BH]1479[BH]2%12%16[CH]2%18[BH]%21%22%23[BH]%24%25%26[BH]%27%28%29[BH]%301([C]1%26%29CC[N](C)(C)[Er]2%139%17%22%25%301[O]1CCCC1)[BH]17%28[BH]7%23%24%27[BH]%12%18%21[BH]4%1617)C)[BH]1235[BH]68%10[BH]%11%141[BH]%15%19%202.[Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Synthesis, Structural Characterization, and Reactivity of 13-Vertex Lanthanacarboranes Bearing η7-arachno-Carboranyl Ligands
• Authors of publication: Cheung, Mak-Shuen; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 18
• Pages of publication: 4468
• a: 11.3248 ± 0.0009 Å
• b: 12.7779 ± 0.001 Å
• c: 13.6968 ± 0.001 Å
• α: 105.76 ± 0.002°
• β: 104.201 ± 0.002°
• γ: 101.926 ± 0.002°
• Cell volume: 1768.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No