Information card for entry 4071572

Structure parameters

• Formula: C33 H54 B9 N O Zr
• Calculated formula: C33 H54 B9 N O Zr
• SMILES: [Zr]123456789([O]%10CCCC%10)(Nc%10c(cccc%10C(C)C)C(C)C)[C]%10%11%12([BH]%13%141[BH]1%157[BH]7%168[CH]89%10[BH]9%10%16[BH]%16%157[BH]7%131[BH]1%12%14[BH]%1189[BH]%10%1671)C(C)(C)[c]12[cH]3[cH]4[cH]5[cH]61.Cc1ccccc1
• 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: 34.2695 ± 0.0015 Å
• b: 12.1865 ± 0.0005 Å
• c: 23.2721 ± 0.001 Å
• α: 90°
• β: 129.845 ± 0.001°
• γ: 90°
• Cell volume: 7462.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1904
• Weighted residual factors for all reflections included in the refinement: 0.2188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No