Information card for entry 1565192

Structure parameters

• Formula: C54 H52 Fe K N16 O16
• Calculated formula: C54 H52 Fe K N16 O16
• SMILES: c12cc(cc3N4C=CN(C4=[Fe]45([n]23)(=C2N(C=CN2c2cc(cc(N3C=CN(C=43)C)[n]52)N(c2ccc(OC)cc2)c2ccc(OC)cc2)C)=C2N1C=CN2C)C)N(c1ccc(OC)cc1)c1ccc(cc1)OC.[K]1234(ON(=O)=[O]1)(ON(=O)=[O]2)(ON(=O)=[O]3)ON(=O)=[O]4
• 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: 22.3522 ± 0.0004 Å
• b: 14.581 ± 0.0003 Å
• c: 18.1566 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5917.6 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1097
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No