Information card for entry 7221026

Structure parameters

• Formula: C24 H12 Cu F18 N4 P
• Calculated formula: C24 H12 Cu F18 N4 P
• SMILES: [Cu]12([n]3c(C(F)(F)F)cccc3c3[n]1c(ccc3)C(F)(F)F)[n]1c(C(F)(F)F)cccc1c1[n]2c(ccc1)C(F)(F)F.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: The beneficial effects of trifluoromethyl-substituents on the photoconversion efficiency of copper(i) dyes in dye-sensitized solar cells
• Authors of publication: Brunner, Fabian; Klein, Y. Maximilian; Keller, Sarah; Morris, Collin D.; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 72
• Pages of publication: 58694
• a: 12.9418 ± 0.001 Å
• b: 13.3852 ± 0.0011 Å
• c: 15.8438 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2744.6 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections: 0.1038
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No