Information card for entry 4064661

Structure parameters

• Formula: C19 H35 B9 N2 Zr
• Calculated formula: C19 H35 B9 N2 Zr
• SMILES: [Zr]123456789%10([C]%11%12%13([CH]%14%151[BH]1%168[BH]8%179[BH]9%10%11[BH]%10%11%17[BH]%17%168[BH]8%151[BH]1%12%14[BH]%139%10[BH]%11%1781)C(C)(C)[c]12[c]23cccc[c]42[cH]5[cH]61)[NH](C)CCCN7C
• Title of publication: Facile Synthesis ofansa-Zirconocenes Incorporating a Linked Dicarbollyl Ligand via Direct Deboration of Zirconocene Carboranyl Complexes
• Authors of publication: Sit, Mei-Mei; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 13
• Pages of publication: 3449
• a: 16.032 ± 0.003 Å
• b: 8.8154 ± 0.0015 Å
• c: 17.216 ± 0.003 Å
• α: 90°
• β: 105.816 ± 0.003°
• γ: 90°
• Cell volume: 2341 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No