Information card for entry 7101237

Structure parameters

• Common name: Y3N@N-ethyl-3,4-fullero[80]pyrrolidine (5,6 isomer)
• Formula: C86.5 H9 N2 S5 Y3
• Calculated formula: C86.5 H9 N2 S5 Y3
• Title of publication: X-ray Crystallographic and EPR Spectroscopic Characterization of a Pyrrolidine Adduct of Y3N@C80
• Authors of publication: A. L. Balch; Claudia M. Cardona; Christopher J. Chancellor; Luis Echegoyen; Bevan Elliott; Marylin Olmstead; Jose Rivera
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 25
• a: 14.949 ± 0.002 Å
• b: 14.949 ± 0.002 Å
• c: 41.966 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9378 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No