Information card for entry 1515225

Structure parameters

• Formula: C134 Cl6 D2 F28
• Calculated formula: C145.7 Cl5 F28
• Title of publication: Substituent effects in a series of 1,7-C60(RF)2 compounds (RF = CF3, C2F5, n-C3F7, i-C3F7, n-C4F9, s-C4F9, n-C8F17): electron affinities, reduction potentials and E(LUMO) values are not always correlated
• Authors of publication: Kuvychko, Igor V.; Whitaker, James B.; Larson, Bryon W.; Folsom, Travis C.; Shustova, Natalia B.; Avdoshenko, Stanislav M.; Chen, Yu-Sheng; Wen, Hui; Wang, Xue-Bin; Dunsch, Lothar; Popov, Alexey A.; Boltalina, Olga V.; Strauss, Steven H.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 1399
• a: 9.9798 ± 0.0005 Å
• b: 16.4442 ± 0.001 Å
• c: 24.1424 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3962 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1168
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.2562
• Weighted residual factors for all reflections included in the refinement: 0.2951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No