Information card for entry 7003535

Structure parameters

• Formula: C33 H50 B10 N4 Zr
• Calculated formula: C33 H50 B10 N4 Zr
• SMILES: [Zr]12345678([N](=C7N(C)CCCN(C)C8=[N]1c1c(cccc1C)C)c1c(cccc1C)C)[C]1789[BH]%10%11%12[BH]%13%14%15[BH]%16%17%18[BH]%191([BH]1%20%17[BH]%17%14%16[BH]%14%11%13[BH]%117%10[BH]8%191[BH]%20%17%14%11)[C]9%12%15%18C(C)(C)[c]12[cH]3[cH]4[cH]5[cH]61
• 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: 10.6958 ± 0.0016 Å
• b: 17.369 ± 0.003 Å
• c: 21.358 ± 0.003 Å
• α: 90°
• β: 96.446 ± 0.003°
• γ: 90°
• Cell volume: 3942.7 ± 1.1 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: 0.0496
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No