Information card for entry 4071891

Structure parameters

• Formula: C33 H59 B9 Cl Na O6 Zr
• Calculated formula: C33 H59 B9 Cl Na O6 Zr
• SMILES: [Zr]123456789(Cl)([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%141[BH]1%11%13[BH]%1289[BH]%10%1671)C(C)(C)[c]12[c]23cccc[c]42[cH]5[cH]61)Cc1ccccc1.[Na]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C
• 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: 12.265 ± 0.003 Å
• b: 13.11 ± 0.003 Å
• c: 13.761 ± 0.003 Å
• α: 78.22 ± 0.03°
• β: 83.36 ± 0.03°
• γ: 84.01 ± 0.03°
• Cell volume: 2144.1 ± 0.9 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: 0.0825
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No