Information card for entry 4069913

Structure parameters

• Formula: C20 H41 B10 Cl2 Li O2 Zr
• Calculated formula: C20 H41 B10 Cl2 Li O2 Zr
• SMILES: [Zr]1234567([Cl][Li]([Cl]1)([O]1CCCC1)[O]1CCCC1)([C]189%10[C]%11%12%133[BH]3%141[BH]1%158[BH]8%169[BH]92%10%11[BH]2%10%16[BH]%11%139[BH]9%123[BH]3%141[BH]%1528[BH]%10%1193)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C
• Title of publication: Synthesis and Structural Characterization of Zirconium−Carboryne Complexes
• Authors of publication: Ren, Shikuo; Deng, Liang; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 19
• Pages of publication: 5749
• a: 9.8166 ± 0.0006 Å
• b: 18.5061 ± 0.0011 Å
• c: 17.2737 ± 0.001 Å
• α: 90°
• β: 96.167 ± 0.001°
• γ: 90°
• Cell volume: 3119.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0697
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No