Information card for entry 4076223

Structure parameters

• Formula: C28 H72 B20 N8 Na2 Y2
• Calculated formula: C28 H72 B20 N8 Na2 Y2
• SMILES: [Y]123456789%10[N](C)(C)CC[C]%11%124[BH]4%136[BH]6%14%12[BH]%12%15%16%17[BH]%185([BH]7%116%12)[C]53(CC[N]1(C)C)[BH]1326[BH]28%13([BH]4%14%15[BH]%1732[BH]%16%1851)[Y]1234578%116[N](C)(C)CC[C]6%124[BH]4%13%11[BH]%11%14%12[BH]%12%15%16%17[BH]%185([BH]67%12%14)[C]53(CC[N]1(C)C)[BH]1329[BH]28%10%13[BH]4%11%15[BH]%1732[BH]%16%1851.[Na]([N]#CC)[N]#CC.[Na]([N]#CC)[N]#CC
• 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: 12.5836 ± 0.0012 Å
• b: 10.5013 ± 0.001 Å
• c: 18.4735 ± 0.0017 Å
• α: 90°
• β: 95.701 ± 0.002°
• γ: 90°
• Cell volume: 2429.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No