Information card for entry 4109928

Structure parameters

• Formula: C78 H10 F30
• Calculated formula: C78 H10 F30
• Title of publication: Electrochemical, Spectroscopic, and DFT Study of C60(CF3)n Frontier Orbitals (n= 2-18): The Link between Double Bonds in Pentagons and Reduction Potentials
• Authors of publication: Alexey A. Popov; Ivan E. Kareev; Natalia B. Shustova; Evgeny B. Stukalin; Sergey F. Lebedkin; Konrad Seppelt; Steven H. Strauss; Olga V. Boltalina; Lothar Dunsch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 11551 - 11568
• a: 12.31 ± 0.003 Å
• b: 14.197 ± 0.003 Å
• c: 16.002 ± 0.003 Å
• α: 91.1 ± 0.005°
• β: 107.63 ± 0.005°
• γ: 98.136 ± 0.005°
• Cell volume: 2632.7 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No