Information card for entry 4076927

Structure parameters

• Formula: C60 H76 B20 Cl N8 Na Yb2
• Calculated formula: C60 H76 B20 Cl N8 Na Yb2
• SMILES: [BH]12[BH]345[BH]67([BH]894[BH]413[BH]13C%102C2([BH]%11%121[BH]69([BH]843%11)[BH]72%12)Cc1c(C%10)cccc1)[Yb]5([n]1ccccc1)([n]1ccccc1)([Cl][Yb]1([n]2ccccc2)([n]2ccccc2)([n]2ccccc2)[BH]234[BH]56[BH]789[BH]%1035[BH]354[BH]412[BH]12C%11(C67Cc6ccccc6C%11)[BH]682[BH]341[BH]9%1056)[n]1ccccc1.[Na]([n]1ccccc1)[n]1ccccc1
• Title of publication: Synthesis, Structural Characterization, and Reactivity of Lanthanacarboranes Incorporating “Carbons-Adjacent”nido- andarachno-Carborane Anions of the C2B10System
• Authors of publication: Zi, Guofu; Li, Hung-Wing; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 16
• Pages of publication: 3464
• a: 18.2618 ± 0.0017 Å
• b: 11.2602 ± 0.001 Å
• c: 21.324 ± 0.002 Å
• α: 90°
• β: 111.454 ± 0.002°
• γ: 90°
• Cell volume: 4081.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No