Information card for entry 4064660

Structure parameters

• Formula: C30 H64 B18 Li2 N4 Zr2
• Calculated formula: C30 H64 B18 Li2 N4 Zr2
• SMILES: [Zr]123456789%10%11[C]%12%13%14([CH]%15%161[BH]1%179[BH]9%18%10[BH]%10%11%12[BH]%11%12%18[BH]%18%179([BH]9%161[BH]1%13%15[BH]%14%10%11[BH]%12%1891)[Li][N]1(C)CCCN([Zr]19%10%11%12%13%14%15%16%17[C]%18%19%20([CH]%21%22%11[BH]%11%23%17[BH]%17%24%15[BH]%15%16%18[BH]%16%18%24[BH]%24%23%17([BH]%17%22%11[BH]%11%19%21[BH]%20%15%16[BH]%18%24%17%11)[Li][N]8(C)CCCN7C)C(C)(C)[c]7%12[cH]%13[cH]%14[cH]9[cH]%107)C)C(C)(C)[c]12[cH]3[cH]4[cH]5[cH]61
• 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: 29.602 ± 0.004 Å
• b: 15.3979 ± 0.0018 Å
• c: 20.41 ± 0.002 Å
• α: 90°
• β: 109.55 ± 0.002°
• γ: 90°
• Cell volume: 8766.7 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1126
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No