Information card for entry 4077280

Structure parameters

• Formula: C34 H76 B20 Cl2 Li Nd O2 Si2
• Calculated formula: C34 H76 B20 Cl2 Li Nd O2 Si2
• SMILES: [Nd]123456789([Cl][Li]([Cl]1)([O](CC)CC)[O]1CCCC1)([c]1([Si](C)(C)[C]%10%11%12%13[CH]%14%15%16[BH]%17%18%10[BH]%10%19%11[BH]%11%20%12[BH]%12%13%14[BH]%13%14%15[BH]%15%16%17[BH]%16%18%10[BH]%10%19%11[BH]%20%12%13[BH]%14%15%16%10)[c]2([c]3([c]4([c]51C)C)C)C)[c]1([Si](C)(C)[C]2345[CH]%10%11%12[BH]%13%142[BH]2%153[BH]3%164[BH]45%10[BH]5%10%11[BH]%11%12%13[BH]%12%142[BH]2%153[BH]%1645[BH]%10%11%122)[c]6([c]7([c]8([c]91C)C)C)C
• Title of publication: Tetramethylcyclopentadienyl vs Cyclopentadienyl Substituents. Synthesis and Structural Characterization of Organolanthanide Compounds Derived from the Versatile Ligand Me2Si(C5Me4H)(C2B10H11)
• Authors of publication: Zi, Guofu; Yang, Qingchuan; Mak, Thomas C. W.; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 11
• Pages of publication: 2359
• a: 10.28 ± 0.0002 Å
• b: 24.893 ± 0.001 Å
• c: 21.402 ± 0.0008 Å
• α: 90°
• β: 92.289 ± 0.002°
• γ: 90°
• Cell volume: 5472.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• 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: 0.0863
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No