Information card for entry 4069918

Structure parameters

• Formula: C14 H34 B10 Cl2 O3 Zr
• Calculated formula: C14 H34 B10 Cl2 O3 Zr
• SMILES: [Zr]1(Cl)(Cl)([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)[C]2345[C]6781[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132
• 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: 11.001 ± 0.0017 Å
• b: 13.832 ± 0.002 Å
• c: 16.716 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2543.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No