Information card for entry 4071892

Structure parameters

• Formula: C31 H57 B9 Cl Na O6 Zr
• Calculated formula: C31 H57 B9 Cl Na O6 Zr
• SMILES: [Zr]123456789(Cl)([C]%10%11%12([CH]%13%141[BH]1%157[BH]7%168[BH]89%10[BH]9%10%16[BH]%16%157[BH]7%141[BH]1%11%13[BH]%1289[BH]%10%1671)C(C)(C)C12C=Cc2ccccc12)[cH]1[cH]3[cH]4[cH]5[cH]61.[Na]123([O](C)CC[O]3C)([O](C)CC[O]1C)[O](C)CC[O]2C
• Title of publication: Synthesis, Structure, and Reactivity of Group 4 Metallacarboranes Bearing the Ligand [Me2C(C9H6)(C2B9H10)]3−
• Authors of publication: Liu, Dongmei; Wang, Yaorong; Chan, Hoi-Shan; Tang, Yong; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 20
• Pages of publication: 5295
• a: 11.494 ± 0.002 Å
• b: 12.777 ± 0.003 Å
• c: 14.431 ± 0.003 Å
• α: 83.71 ± 0.03°
• β: 74.74 ± 0.03°
• γ: 88.56 ± 0.03°
• Cell volume: 2032.3 ± 0.8 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: 0.0891
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.2208
• Weighted residual factors for all reflections included in the refinement: 0.2372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No