Information card for entry 4076221

Structure parameters

• Formula: C28 H66 B20 N10 Na2 Y2
• Calculated formula: C28 H66 B20 N10 Na2 Y2
• SMILES: C1[N](C)(C)[Y]23456789([BH]%10%11%12[BH]%13%142[CH]29[BH]9%15%163[BH]3%175([BH]5%187[BH]7%12([C]8%105C1)[BH]15%11%13[BH]%142%15[BH]%16%171[BH]3%1875)[Y]123578%109([BH]9%11%12[BH]%13%141[CH]1%10[BH]%10%1542[BH]2465[BH]567[BH]7%12([C]895CC[N]3(C)C)[BH]35%11%14[BH]%131%10[BH]%1523[BH]4675)[N]#CC)[N]#CC.[N](#CC)[Na]([N]#CC)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: 15.2362 ± 0.0015 Å
• b: 11.0743 ± 0.0011 Å
• c: 15.8856 ± 0.0016 Å
• α: 90°
• β: 95.219 ± 0.002°
• γ: 90°
• Cell volume: 2669.3 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No