Information card for entry 7003533

Structure parameters

• Formula: C36 H80 B20 N8 Si2 Zr2
• Calculated formula: C36 H80 B20 N8 Si2 Zr2
• SMILES: [BH]1234[C]5678[BH]9%10%11[BH]%1225[BH]251[BH]19%12[BH]9%12%11[BH]%117%10[BH]7%109[BH]32([BH]51%127)[C]48%11%10C(C)(C)[c]12[cH]3[Zr]457861([NH](C)CCN4C)(N(C#[N][Zr]1469%10%11([C]%12%13%14%15[BH]%16%17%18[BH]%19%20%21[BH]%22%23%24[BH]%25%12([C]%14%18%21%23C(C)(C)[c]%124[cH]%11[cH]%10[cH]9[cH]6%12)[BH]46%24[BH]9%20%22[BH]%10%17%19[BH]%11%13%16[BH]%15%254[BH]69%10%11)([NH](C)CCN1C)N(C#[N]5)[Si](C)(C)C)[Si](C)(C)C)[cH]2[cH]7[cH]38
• Title of publication: Synthesis, structure, and reactivity of Group 4 metallacycles incorporating a Me2C-linked cyclopentadienyl-carboranyl ligand
• Authors of publication: Sit, Mei-Mei; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 11
• Pages of publication: 1454 - 1464
• a: 15.7412 ± 0.0016 Å
• b: 10.7205 ± 0.0012 Å
• c: 16.2567 ± 0.0018 Å
• α: 90°
• β: 101.213 ± 0.002°
• γ: 90°
• Cell volume: 2691 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0889
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No