Information card for entry 4071570

Structure parameters

• Formula: C23 H44 B9 Cl Na O4 Zr
• Calculated formula: C23 H45 B9 Cl Na O4 Zr
• SMILES: [Zr]123456789%10([Cl][Na]%11%12([BH]%13%14%15[CH]%16%17[C]%18%19([BH]%20%212[BH]2%13[BH]%13%22%21[BH]%21%18%20[BH]%18%20%13[BH]%14%16([BH]%17%19%21%18)[BH]%152%22%20)C([c]23[cH]1[cH]9[cH]%10[cH]42)(C)C)([O](CC[O]%11C)C)[O](C)CC[O]%12C)[cH]1[cH]8[cH]7[cH]5[cH]61
• 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: 16.3272 ± 0.0009 Å
• b: 11.6787 ± 0.0007 Å
• c: 19.0496 ± 0.0011 Å
• α: 90°
• β: 114.662 ± 0.001°
• γ: 90°
• Cell volume: 3301.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No