Information card for entry 4071569

Structure parameters

• Formula: C22 H49 B9 Cl2 Li O6 Zr
• Calculated formula: C22 H49 B9 Cl2 Li O6 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[C]%10%11%12([CH]%13%141[BH]1%15%10[BH]%10%16%11[BH]%115%12[BH]5%127[BH]78%13[BH]8%141[BH]1%127[BH]%10%115[BH]%15%1681)C([c]12[cH]4[cH]3[cH]9[cH]61)(C)C.[O]1(CC[O](C)[Li]231([O](C)CC[O]2C)[O](CC[O]3C)C)C
• 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: 8.8238 ± 0.0006 Å
• b: 13.7493 ± 0.001 Å
• c: 15.3256 ± 0.0011 Å
• α: 74.175 ± 0.002°
• β: 89.627 ± 0.001°
• γ: 82.88 ± 0.002°
• Cell volume: 1774.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.2061
• Weighted residual factors for all reflections included in the refinement: 0.2198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No