Information card for entry 4077308

Structure parameters

• Formula: C57 H102 B20 Cl Li N2 O4 Si2 Sm2
• Calculated formula: C57 H96 B20 Cl Li N2 O4 Si2 Sm2
• SMILES: [Sm]123456789%10%11[Cl][Sm]%12%13%14%15%16%17%18%19%20%21[N](CC[c]%22%19[cH]%18[c]%17([Si]([C]%17%18%19%12[BH]%12%23%24[BH]%25%26%27[B]%28%29%30%12[BH]%12%31%25[BH]%25%32%26[BH]%17%23%27[BH]%16%19%32[BH]%15%31%25[BH]%30%12[C]%14%29([C]%12%144[B]4%15%16%17[BH]%19%23%25[BH]%26%274[BH]4%29%25[BH]%25%30%23[BH]%23%15%19[BH]%14%17[BH]5%25%23[BH]6%29%30[C]2%264([Si]([c]27[cH]8[c]9([c]4%11[C]%102cccc4)CC[N]1(C)C)(C)C)[BH]3%12%16%27)[BH]%13%18%24%28)(C)C)[c]1%20[c]%21%22cccc1)(C)C.[O]1(CCCC1)[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.c1(ccccc1)C
• 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: 10.662 ± 0.002 Å
• b: 15.748 ± 0.003 Å
• c: 24.832 ± 0.005 Å
• α: 104 ± 0.03°
• β: 99.43 ± 0.03°
• γ: 103.29 ± 0.03°
• Cell volume: 3829.4 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No