Information card for entry 4069920

Structure parameters

• Formula: C36 H88 B20 O8 Zr2
• Calculated formula: C36 H88 B20 O8 Zr2
• SMILES: [Zr](OC(C)(C)C)(OC(C)(C)C)(OC(C)(C)C)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Zr]1234(OC(C)(C)C)([O]5CCCC5)([C]5678[C]9%10%111[BH]1%125[BH]5%136[BH]6%147[BH]7389[BH]38%14[BH]9%136[BH]6%125[BH]5%101[BH]%1173[BH]8965)[C]1356[C]7892[BH]2%101[BH]1%113[BH]3%125[BH]5467[BH]46%12[BH]7%113[BH]3%101[BH]182[BH]954[BH]6731
• 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: 10.989 ± 0.003 Å
• b: 30.219 ± 0.007 Å
• c: 17.541 ± 0.004 Å
• α: 90°
• β: 92.043 ± 0.005°
• γ: 90°
• Cell volume: 5821 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1473
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No