Information card for entry 4072171

Structure parameters

• Formula: C54 H96 B20 Cl4 K2 O8 Y2
• Calculated formula: C54 H96 B20 Cl4 K2 O8 Y2
• SMILES: [BH]1234[C]5678[BH]9%10%11[BH]%12%135[C]516([Y]16%14([O]%15CCCC%15)([c]%157c7ccccc7[cH]1[cH]6%15)([Cl][K]([Cl]%14)([O]1CCCC1)[O]1CCCC1)[O]1CCCC1)[BH]16%12[BH]735[BH]354[BH]289[BH]2%103[BH]%11%131[BH]6752
• 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: 10.3117 ± 0.0009 Å
• b: 15.4772 ± 0.0013 Å
• c: 16.0368 ± 0.0014 Å
• α: 61.719 ± 0.001°
• β: 76.49 ± 0.001°
• γ: 73.435 ± 0.001°
• Cell volume: 2145.6 ± 0.3 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: 0.1204
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2709
• Weighted residual factors for all reflections included in the refinement: 0.3005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No