Information card for entry 7034371

Structure parameters

• Formula: C21 H41 B9 N O3 Y
• Calculated formula: C21 H41 B9 N O3 Y
• SMILES: [Y]12345([N](c6c(C2)cccc6)(C)C)([C]2678[C]9%101(COC2)[BH]125[BH]5%113[BH]346[BH]46%11[BH]%1125[BH]2%101[BH]179[BH]834[BH]6%1121)([O]1CCCC1)[O]1CCCC1
• Title of publication: Synthesis, structure and reactivity of rare-earth metallacarborane alkyls [η(1):η(5)-O(CH2)2C2B9H9]Ln(σ:η(1)-CH2C6H4-o-NMe2)(THF)2.
• Authors of publication: Yang, Jingying; Xie, Zuowei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 14
• Pages of publication: 6630 - 6637
• a: 10.7748 ± 0.0004 Å
• b: 16.1866 ± 0.0007 Å
• c: 18.1602 ± 0.0007 Å
• α: 112.474 ± 0.001°
• β: 90.276 ± 0.001°
• γ: 109.135 ± 0.001°
• Cell volume: 2734.14 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No