Information card for entry 7003532

Structure parameters

• Formula: C56 H80 B20 N8 O4 Zr2
• Calculated formula: C56 H80 B20 N8 O4 Zr2
• SMILES: [Zr]12345678([C]9%10%11%12[C]%13%14%15(C(C)(C)[c]%161[cH]5[cH]4[cH]3[cH]2%16)[BH]12%11[BH]34%15[BH]5%11%13[BH]%13%12%14[BH]%12%14%11[BH]%1145[BH]423[BH]291[BH]%10%13%12[BH]%14%1142)[N](c1ccccc1)=C(N(C)CCN(C)C1O[Zr]23459%10([C]%11%12%13%14[C]%15%16%17(C(C)(C)[c]%183[cH]9[cH]2[cH]5[cH]4%18)[BH]234[BH]59%15[BH]2%15%16[BH]2%11%17[BH]%11%16%14[BH]%149%15[BH]945[BH]4%123[BH]%132%11[BH]%16%1494)(OC(N(CCN(C(=[N]8c2ccccc2)O6)C)C)=[N]%10c2ccccc2)[N]=1c1ccccc1)O7
• 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: 10.8957 ± 0.0015 Å
• b: 17.104 ± 0.002 Å
• c: 20.437 ± 0.003 Å
• α: 73.668 ± 0.003°
• β: 80.768 ± 0.004°
• γ: 74.872 ± 0.003°
• Cell volume: 3512.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1446
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No