Information card for entry 7118165

Structure parameters

• Chemical name: PCBM-Sc3N@D5h-C80 CS2 solvate
• Formula: C93 H14 N O2 S2 Sc3
• Calculated formula: C93 H14 N O2 S2 Sc3
• SMILES: [Sc]N([Sc])[Sc].c12c3c4c5c6c7c8c5c5c9c%10c8c8c%11c7c7c(c16)c1c6c2c2c3c3c%12c4c5c4c5c9c9c%10c%10c8c8c%11c%11c7c1c1c7c%11c%11c8c8c%10c%10c9c9c(c%13c(c%124)c4c3c3c2c2c6c1c1c7c6c%11c8c7c%10c9c8c%13c4c4c3c2c1c1c4c8c7c61)C5(CCCC(=O)OC)c1ccccc1.C(=S)=S
• Title of publication: Reactivity differences of Sc3N at C2n (2n = 68 and 80). Synthesis of the first methanofullerene derivatives of Sc3N at D5h-C80
• Authors of publication: Maira R. Ceron; Marta Izquierdo; Nuria Alegret; Juan A. Valdez; Antonio Rodriguez-Fortea; Marilyn M. Olmstead; Alan L. Balch; Josep M. Poblet; Luis Echegoyen
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 64
• a: 19.9441 ± 0.0006 Å
• b: 15.7417 ± 0.0006 Å
• c: 14.9924 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4706.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1723
• Residual factor for significantly intense reflections: 0.1649
• Weighted residual factors for significantly intense reflections: 0.3903
• Weighted residual factors for all reflections included in the refinement: 0.4
• Goodness-of-fit parameter for all reflections included in the refinement: 1.92
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No