Information card for entry 4077704

Structure parameters

• Formula: C32 H70 B20 Li O6 Sm
• Calculated formula: C32 H70 B20 Li O6 Sm
• SMILES: [Sm]123456789%10([C]%11%12%13%14[C]%15%16%17(C(C)(C)[c]%181[cH]2[cH]3[cH]4[cH]5%18)[BH]12%11[BH]34%12[BH]5%11%13[BH]%12%14%15[BH]%13%14%16[BH]%15%171[BH]123[BH]245[BH]%11%12%13[BH]%14%1512)[C]1234[C]5%11%12(C(C)(C)[c]%136[cH]%10[cH]9[cH]8[cH]7%13)[BH]671[BH]182[BH]293[BH]345[BH]45%11[BH]%10%126[BH]671[BH]182[BH]934[BH]5%1061.[O]1(C)CC[O](C)[Li]231([O](C)CC[O]2C)[O](C)CC[O]3C
• Title of publication: Synthesis, Structure, and Reactivity of Organolanthanide Carboranyl Compounds and Lanthanacarboranes Derived from a Versatile Ligand, Me2C(C5H5)(C2B10H11)
• Authors of publication: Chui, Kwoli; Yang, Qingchuan; Mak, Thomas C. W.; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1391
• a: 9.8683 ± 0.0003 Å
• b: 28.436 ± 0.0013 Å
• c: 17.34 ± 0.0007 Å
• α: 90°
• β: 92.186 ± 0.003°
• γ: 90°
• Cell volume: 4862.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0516
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No