Information card for entry 7003534

Structure parameters

• Formula: C36 H72 B20 N8 Zr2
• Calculated formula: C36 H72 B20 N8 Zr2
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[C]379C(C)([c]37[cH]9[Zr]%14%15%16%177([C]74%11[BH]4%111[BH]125[BH]268[BH]5%10%12[BH]%1374[BH]%11125)(N(C)CC[NH]%14C)(NC(=CC#[N][Zr]124567([C]8%10%11[BH]%12%13%14[BH]%18%19%20[BH]%21%22%23[BH]%248([C]%14%20%22C(C)(C)[c]82[cH]7[cH]6[cH]5[cH]48)[BH]24%23[BH]5%19%21[BH]6%13%18[BH]7%10%12[BH]%11%242[BH]4567)(N(C)CC[NH]1C)NC(=CC#[N]%15)C)C)[cH]3[cH]%16[cH]9%17)C
• 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: 14.9331 ± 0.0015 Å
• b: 9.9265 ± 0.001 Å
• c: 17.1701 ± 0.0017 Å
• α: 90°
• β: 93.545 ± 0.002°
• γ: 90°
• Cell volume: 2540.3 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1632
• 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