Information card for entry 4035950

Structure parameters

• Common name: Lu2@C2v-C82 NHC
• Chemical name: Lu2@C2v-C82 NHC
• Formula: C419 H96 Lu8 N8 S13
• Calculated formula: C419 H96 Lu7.9976 N8 S13
• 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: 26.199 ± 0.007 Å
• b: 11.22 ± 0.003 Å
• c: 20.553 ± 0.005 Å
• α: 90°
• β: 107.986 ± 0.007°
• γ: 90°
• Cell volume: 5746 ± 3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1441
• Residual factor for significantly intense reflections: 0.1301
• Weighted residual factors for significantly intense reflections: 0.293
• Weighted residual factors for all reflections included in the refinement: 0.3021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No