Information card for entry 4076021

Structure parameters

• Formula: C56 H148 B40 N4 Na O8 Sm5
• Calculated formula: C56 H148 B40 N4 Na O8 Sm5
• SMILES: [Sm]1234([BH]5678[Sm]9%10%11%12%13%14%15%16([C]%17%18(CC[N]%14(C)C)[BH]%14%19%15[BH]%15%209[CH]6%16[BH]67%15[BH]795%11[BH]518%10[BH]1%127([BH]%17%14[BH]%13%1851)[BH]%19%2069)[O]1CCCC1)([BH]1567[Sm]89%10%11%12%13%14%15([C]%16%17(CC[N]%14(C)C)[BH]%14%188[BH]8%199[CH]6%15[BH]618[BH]185%11[BH]527%10[BH]2%121([BH]%16%14[BH]%13%1752)[BH]%18%1968)[O]1CCCC1)([BH]1256[Sm]789%10%11%12%13%14([C]%15%16(CC[N]7(C)C)[BH]7%178[BH]8%189[CH]2%14[BH]218[BH]185%11[BH]536%10[BH]3%121([BH]%167[BH]%13%1553)[BH]%17%1828)[O]1CCCC1)[BH]1235[Sm]6789%10%11%12%13([C]%14%15(CC[N]7(C)C)[BH]7%168[BH]8%179[CH]26[BH]218[BH]165%11[BH]543%10[BH]3%121([BH]%147[BH]%13%1553)[BH]%16%1726)[O]1CCCC1.[O]1(CCCC1)[Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Functional Sidearm Promoted Electron-Transfer Reactions: A New Route to Metallacarboranes Incorporating theη7-arachno-Carboranyl Ligands
• Authors of publication: Cheung, Mak-Shuen; Chan, Hoi-Shan; Bi, Siwei; Lin, Zhenyang; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 18
• Pages of publication: 4333
• a: 29.9488 ± 0.0013 Å
• b: 29.9488 ± 0.0013 Å
• c: 13.7241 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12309.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1759
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.2636
• Weighted residual factors for all reflections included in the refinement: 0.3387
• 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