Information card for entry 4035948

Structure parameters

• Common name: Lu2@C2v-C82 NHC
• Chemical name: Lu2@C3v-C82 NHC
• Formula: C106 H24 Lu2 N2 S6
• Calculated formula: C106 H24 Lu1.9978 N2 S6
• Title of publication: Reactions between N-Heterocyclic Carbene and Lutetium-Metallofullerenes: High Regioselectivity Directed by Electronic Effect in Addition to Steric Hindrance.
• Authors of publication: Shen, Wangqiang; Yang, Le; Wu, Yongbo; Bao, Lipiao; Li, Ying; Jin, Peng; Fang, Hongyun; Xie, Yunpeng; Lu, Xing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 606 - 612
• a: 21.244 ± 0.003 Å
• b: 19.83 ± 0.003 Å
• c: 14.957 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6300.9 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1712
• Residual factor for significantly intense reflections: 0.1581
• Weighted residual factors for significantly intense reflections: 0.372
• Weighted residual factors for all reflections included in the refinement: 0.381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No