Information card for entry 1513469

Structure parameters

• Common name: bis(CF3)PDI
• Chemical name: N,N'-(1-cyclohexyl)-1,7-(trifluoromethyl) perylenetetracarboxylic diimide
• Formula: C38 H28 F6 N2 O4
• Calculated formula: C38 H28 F6 N2 O4
• SMILES: O=C1c2ccc3c4c2c(C(=O)N1C1CCCCC1)cc(c4c1c2c3c(cc3c2c(cc1)C(=O)N(C3=O)C1CCCCC1)C(F)(F)F)C(F)(F)F
• Title of publication: Radical anions of trifluoromethylated perylene and naphthalene imide and diimide electron acceptors.
• Authors of publication: Roznyatovskiy, Vladimir V.; Gardner, Daniel M.; Eaton, Samuel W.; Wasielewski, Michael R.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 696 - 699
• a: 11.1314 ± 0.0008 Å
• b: 11.2899 ± 0.0008 Å
• c: 12.8198 ± 0.0008 Å
• α: 97.378 ± 0.003°
• β: 98.233 ± 0.003°
• γ: 107.436 ± 0.003°
• Cell volume: 1495.98 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No