Information card for entry 4071571

Structure parameters

• Formula: C29 H57 B9 Cl Na O6 Zr
• Calculated formula: C29 H57 B9 Cl Na O6 Zr
• SMILES: [Zr]123456789(Cl)(Cc%10ccccc%10)[C]%10%11%12(C(C)(C)[c]%131[cH]2[cH]3[cH]4[cH]5%13)[CH]126[BH]347[BH]568[BH]79%10[BH]896[BH]645[BH]423[BH]2%111[BH]%1278[BH]9642.[Na]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C
• 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: 10.5338 ± 0.0006 Å
• b: 13.4462 ± 0.0007 Å
• c: 15.1478 ± 0.0008 Å
• α: 105.486 ± 0.001°
• β: 105.523 ± 0.001°
• γ: 90.742 ± 0.001°
• Cell volume: 1983.97 ± 0.19 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: 0.0505
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No