Information card for entry 4035949

Structure parameters

• Common name: Me-NHC
• Chemical name: Me-NHC
• Formula: C107 H38 Lu3 N3 S0
• Calculated formula: C107 H38 Lu3 N3
• SMILES: [Lu]N([Lu])[Lu].C12([C-]3c4c5c6c1c1c7c8c2c2c9c3c3c4c4c%10c5c5c%11c6c1c1c6c7c7c%12c8c2c2c8c9c9c3c3c4c4c%13c%10c5c5c%10c%11c1c1c%11c6c7c6c7c%12c2c2c%12c8c9c8c3c4c3c4c%13c5c5c(c%101)c1c%11c6c6c(c72)c2c%12c8c3c2c(c45)c16)c1c[n+](c2c(cc(cc2C)C)C)cn1c1c(C)cc(C)cc1C.C(CC)CCC
• 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: 20.132 ± 0.005 Å
• b: 20.735 ± 0.005 Å
• c: 14.696 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90.598 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6134 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1017
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No