Information card for entry 4077702

Structure parameters

• Formula: C28 H58 B20 Cl O2 Sm
• Calculated formula: C28 H58 B20 Cl O2 Sm
• SMILES: [Sm]12345678(Cl)([O]9CCCC9)([O]9CCCC9)([c]9([cH]6[cH]5[cH]3[cH]19)C([C]1356[CH]9%10%11[BH]%12%131[BH]1%143[BH]3%155[BH]56%11[BH]69%11[BH]9%10%13[BH]%10%121[BH]1%143[BH]%1556[BH]9%10%111)(C)C)[cH]1[c]8(C([C]3568[CH]9%10%11[BH]%12%133[BH]3%145[BH]5%156[BH]689[BH]89%10[BH]%10%11%12[BH]%11%133[BH]3%145[BH]%1568[BH]9%10%113)(C)C)[cH]7[cH]4[cH]21
• 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: 7.67 ± 0.0004 Å
• b: 23.433 ± 0.002 Å
• c: 11.522 ± 0.0009 Å
• α: 90°
• β: 91.74 ± 0.005°
• γ: 90°
• Cell volume: 2069.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections: 0.1603
• Weighted residual factors for significantly intense reflections: 0.152
• Goodness-of-fit parameter for all reflections: 0.997
• Goodness-of-fit parameter for significantly intense reflections: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No