Information card for entry 4077309

Structure parameters

• Formula: C48 H88 B20 Cl Li O6 Si2 Sm2
• Calculated formula: C48 H86 B20 Cl Li O6 Si2 Sm2
• SMILES: [Sm]123456789%10%11[O](CC[c]%126[cH]5[c]4([Si]([C]4562[BH]2%13%14[BH]%15%16%17[BH]%1842[BH]24%15[BH]%15%19%16[B]%16%20%13%17[C]3([C]3%13%17[Sm]%21%22%23%24%25%26%27%28%29([O](CC[c]%30%24[cH]%23[c]%22([Si]([C]%22%23%24%21[BH]%21%31%32[BH]%33%34%35[BH]%36%22%21[BH]%21%22%33[BH]%33%37%34[B]3%31%35([BH]%13%27%23%32)[BH]%17%37[BH]%29%22%33[BH]%28%24%36%21)(C)C)[c]3%25[c]%26%30cccc3)C)[Cl]1)([BH]95%14%16)[BH]%10%15%20[BH]2%19[BH]%116%184)(C)C)[c]17cccc[c]8%121)C.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Samarium-Mediated Tandem Reactions ofo-Carborane. Synthesis and Molecular Structure of [{η5:η1:η6-Me2Si(C9H5CH2CH2G)(C2B10H10)Sm}2(μ-Cl)][Li(THF)4] (G = NMe2and OMe)
• Authors of publication: Wang, Shaowu; Li, Hung-Wing; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 17
• Pages of publication: 3624
• a: 10.181 ± 0.01 Å
• b: 21.06 ± 0.04 Å
• c: 33.39 ± 0.06 Å
• α: 90°
• β: 93.04 ± 0.14°
• γ: 90°
• Cell volume: 7149 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.3176
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.2617
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No