Information card for entry 4069921

Structure parameters

• Formula: C32 H64 B10 O6 Zr
• Calculated formula: C32 H64 B10 O6 Zr
• SMILES: [Zr]123(OC([C]4567[C]89%103[BH]3%114[BH]4%125[BH]5%136[BH]678[BH]78%13[BH]%13%125[BH]5%114[BH]493[BH]%1067[BH]8%1354)(C(C)(C)C)C=C(O1)C(C)(C)C)(OC(=CC(=[O]2)C(C)(C)C)C(C)(C)C)([O]1CCCC1)[O]1CCCC1
• 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: 10.5451 ± 0.0017 Å
• b: 23.298 ± 0.004 Å
• c: 18.315 ± 0.003 Å
• α: 90°
• β: 93.486 ± 0.003°
• γ: 90°
• Cell volume: 4491.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No