Information card for entry 4077706

Structure parameters

• Formula: C28 H58 B20 O2 Yb
• Calculated formula: C28 H58 B20 O2 Yb
• SMILES: [Yb]12345678([O]9CCCC9)([O]9CCCC9)([c]9([cH]4[cH]3[cH]2[cH]19)C([C]1234[CH]9%10%11[BH]%12%131[BH]1%142[BH]2%153[BH]349[BH]49%15[BH]%15%142[BH]2%121[BH]1%11%13[BH]%1034[BH]9%1521)(C)C)[c]1([cH]5[cH]6[cH]7[cH]81)C([C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671)(C)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: 13.565 ± 0.003 Å
• b: 13.608 ± 0.006 Å
• c: 23.802 ± 0.006 Å
• α: 100.73 ± 0.02°
• β: 99.06 ± 0.01°
• γ: 104.76 ± 0.02°
• Cell volume: 4076 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2341
• Weighted residual factors for all reflections included in the refinement: 0.2472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No