Information card for entry 1513470

Structure parameters

• Common name: bis(CF3)NDI
• Chemical name: N,N'-(n-octyl)-2,6-trifluoromethyl- 1,4,5,8-naphthalenetetracarboxylic diimide
• Formula: C32 H36 F6 N2 O4
• Calculated formula: C32 H36 F6 N2 O4
• SMILES: CCCCCCCCN1C(=O)c2cc(c3c4c2c(C1=O)c(cc4C(=O)N(C3=O)CCCCCCCC)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: 4.9874 ± 0.0007 Å
• b: 8.9169 ± 0.0013 Å
• c: 16.946 ± 0.002 Å
• α: 85.639 ± 0.004°
• β: 82.595 ± 0.004°
• γ: 81.82 ± 0.004°
• Cell volume: 738.46 ± 0.17 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: 0.0286
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No