Information card for entry 4077703

Structure parameters

• Formula: C67 H134 B60 Sm2
• Calculated formula: C67 H134 B60 Sm2
• SMILES: [Sm]123456789%10%11%12([c]%13([cH]4[cH]3[cH]2[cH]1%13)C([C]1234[CH]%13%14%15[BH]%16%171[BH]1%182[BH]2%193[BH]34%13[BH]4%13%14[BH]%14%15%16[BH]%15%171[BH]1%182[BH]%1934[BH]%13%14%151)(C)C)([c]1([cH]8[cH]7[cH]6[cH]51)C([C]1234[CH]567[BH]8%131[BH]1%142[BH]2%153[BH]345[BH]456[BH]678[BH]7%131[BH]1%142[BH]%1534[BH]5671)(C)C)[c]1(C([C]2345[CH]678[BH]%13%142[BH]2%153[BH]3%164[BH]456[BH]567[BH]78%13[BH]8%142[BH]2%153[BH]%1645[BH]6782)(C)C)[cH]9[cH]%10[cH]%11[cH]%121.c1(ccccc1)C
• 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: 22.254 ± 0.005 Å
• b: 20.737 ± 0.004 Å
• c: 24.968 ± 0.005 Å
• α: 90°
• β: 110.23 ± 0.03°
• γ: 90°
• Cell volume: 10811 ± 4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0997
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.2096
• Weighted residual factors for all reflections included in the refinement: 0.2294
• 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