Information card for entry 1565191

Structure parameters

• Formula: C41 H39 F12 Fe N11 O4 P2
• Calculated formula: C41 H39 F12 Fe N11 O4 P2
• SMILES: [Fe]1234([n]5c(N6C=CN(C)C=16)cc(C(=O)O)cc5N1C=CN(C)C=21)[n]1c(N2C=4N(C)C=C2)cc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1N1C=3N(C)C=C1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Dye-Sensitized Solar Cells based on Fe N-heterocyclic Carbene Photosensitizers with Improved Rod-like Push-Pull Functionality
• Authors of publication: Lindh, Linnea; Gordivska, Olga; Persson, Samuel; Michaels, Hannes; Fan, Hao; Chabera, Pavel; Rosemann, Nils W.; Gupta, Arvind Kumar; Benesperi, Iacopo; Uhlig, Jens; Prakash, Om; Sheibani, Esmaeil; Kjær, Kasper Skov; Boschloo, Gerrit; Yartsev, Arkady; Freitag, Marina; Lomoth, Reiner; Persson, Petter; Wärnmark, Kenneth
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 10.902 ± 0.0009 Å
• b: 11.0376 ± 0.0008 Å
• c: 39.83 ± 0.003 Å
• α: 90°
• β: 94.19 ± 0.008°
• γ: 90°
• Cell volume: 4780 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2068
• Residual factor for significantly intense reflections: 0.1165
• Weighted residual factors for significantly intense reflections: 0.2807
• Weighted residual factors for all reflections included in the refinement: 0.3436
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No