Information card for entry 7034370

Structure parameters

• Formula: C16 H37 B9 Cl2 Gd Na O4
• Calculated formula: C16 H37 B9 Cl2 Gd Na O4
• SMILES: [Gd]12345(Cl)([O]6CCCC6)([C]6789[C]%10%111(COC9)[BH]192[BH]2%123[BH]346[BH]46%12[BH]%1292[BH]2%111[BH]17%10[BH]834[BH]6%1221)[Cl][Gd]1234([Cl]5)(Cl)([O]5CCCC5)[C]5678[C]9%101(COC5)[BH]152[BH]2%113[BH]346[BH]46%11[BH]%1152[BH]2%101[BH]179[BH]834[BH]6%1121.[Na]([O]1CCCC1)[O]1CCCC1.[Na]([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: 24.727 ± 0.005 Å
• b: 10.885 ± 0.002 Å
• c: 22.858 ± 0.005 Å
• α: 90°
• β: 99.6 ± 0.03°
• γ: 90°
• Cell volume: 6066 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.208
• Weighted residual factors for all reflections included in the refinement: 0.2154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No