Information card for entry 4032391

Structure parameters

• Common name: Sc3N@C80-NHC-2a
• Formula: C109.5 H36 N3 S5 Sc3
• Calculated formula: C109.5 H36 N3 S5 Sc3
• SMILES: c12c3c4c5c6C1(c1c7c8c2c2c3c3c9c4c4c%10c5c5c6c6c1c1c7c7c%11c8c8c2c2c3c3c%12c9c4c4c9c%10c%10c5c5c6c6c1c1c7c7c%13c%11c8c8c2c3c2c3c%12c4c4c%11c9c%10c9c5c6c5c1c7c1c6c%13c8c2c6c(c34)c2c%11c9c5c12)c1c[n+](cn1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C(=S)=S.C(=S)=S.C(=S)=S.N([Sc])([Sc])[Sc]
• Title of publication: Evidence of Oxygen Activation in the Reaction between an N-Heterocyclic Carbene and M3N@Ih(7)-C80: An Unexpected Method of Steric Hindrance Release.
• Authors of publication: Chen, Muqing; Shen, Wangqiang; Peng, Ping; Bao, Lipiao; Zhao, Shasha; Xie, Yunpeng; Jin, Peng; Fang, Hongyun; Li, Fang-Fang; Lu, Xing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 7
• Pages of publication: 3500 - 3505
• a: 10.9903 ± 0.0019 Å
• b: 17.558 ± 0.003 Å
• c: 19.758 ± 0.004 Å
• α: 99.562 ± 0.003°
• β: 105.779 ± 0.003°
• γ: 107.217 ± 0.003°
• Cell volume: 3376.1 ± 1.1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1272
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.2401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No