Information card for entry 4071568

Structure parameters

• Formula: C22 H50 B9 Cl2 Na O6 Zr
• Calculated formula: C22 H50 B9 Cl2 Na O6 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[cH]%10[cH]2[c]5(C([C]25%113[CH]3%124[BH]4%136[BH]6%148[BH]872[BH]275[BH]5%148[BH]846[BH]425[BH]%1137[BH]%12%1384)(C)C)[cH]1[cH]9%10.[Na]123([O](CC[O]3C)C)([O](C)CC[O]2C)[O](C)CC[O]1C
• Title of publication: Synthesis, Structural Characterization, and Reactivity of Group 4 Metallacarboranes Containing the Ligand [Me2C(C5H4)(C2B9H10)]3−
• Authors of publication: Wang, Yaorong; Liu, Dongmei; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 12
• Pages of publication: 2825
• a: 30.143 ± 0.003 Å
• b: 12.9155 ± 0.0015 Å
• c: 18.608 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7244.3 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.13
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1988
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No