Information card for entry 4076225

Structure parameters

• Formula: C30 H76 B20 Er2 N4 Na2 O4
• Calculated formula: C30 H76 B20 Er2 N4 Na2 O4
• SMILES: [BH]1234[BH]567[C]89%10[BH]%11%12%13[BH]%14%15%16%17[BH]%18%19%20[BH]%211([C]12%19CC[O](C)[Er]47%10%13%17%181([N](CC9)(C)C)[BH]1247[BH]9%10%13[C]%17%18%19[BH]%22%23%24[BH]%25%26%27[BH]%28%29%30[BH]%311([C]1%25%28CC[O](C)[Er]29%14%17%23%26%311[N](CC%19)(C)C)[BH]17%29[BH]2%22%27%30[BH]%10%18%24[BH]4%1312)[BH]1235[BH]68%11[BH]%12%151[BH]%16%20%212.[Na]([N]#CC)[O]1CCCC1.[Na]([N]#CC)[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: 9.787 ± 0.002 Å
• b: 12.471 ± 0.003 Å
• c: 12.604 ± 0.003 Å
• α: 112.64 ± 0.03°
• β: 96.47 ± 0.03°
• γ: 110.51 ± 0.03°
• Cell volume: 1274.1 ± 0.8 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: 0.0717
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No