Information card for entry 4072173

Structure parameters

• Formula: C28 H46 B10 N O3 Y
• Calculated formula: C28 H46 B10 N O3 Y
• SMILES: [Y]1234567([N](c8c(C6)cccc8)(C)C)([C]689%10[BH]%11%12%13[BH]%14%15%16[BH]%17%18%19[BH]%206([BH]6%21%18[BH]%18%15%17[BH]%15%12%14[BH]%128%11[BH]9%206[BH]%21%18%15%12)[C]%10%13%16%19[c]61[c]12cccc[c]31[cH]4[cH]56)[O](C)CC[O]7C.C1CCCO1
• Title of publication: Synthesis and Structural Characterization of Constrained-Geometry Organolanthanide Chlorides and Alkyls Incorporating the Ligand [η5:σ-(C9H6)C2B10H10]2−
• Authors of publication: Shen, Hao; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 20
• Pages of publication: 5309
• a: 16.4219 ± 0.0013 Å
• b: 17.2152 ± 0.0014 Å
• c: 28.682 ± 0.002 Å
• α: 90°
• β: 120.51 ± 0.002°
• γ: 90°
• Cell volume: 6985.9 ± 0.9 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: 0.2514
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.2759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No