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Information card for entry 1565190
Preview
Coordinates | 1565190.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H52 F12 Fe N12 O4 P2 |
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Calculated formula | C54 H52 F12 Fe N12 O4 P2 |
SMILES | COc1ccc(cc1)N(c1ccc(cc1)OC)c1cc2[n]3c(c1)N1C(=[Fe]453(=C3N2C=CN3C)=C2N(C=CN2C)c2cc(cc([n]52)N2C=4N(C=C2)C)N(c2ccc(cc2)OC)c2ccc(cc2)OC)N(C=C1)C.[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 | 10.2362 ± 0.0018 Å |
b | 17.768 ± 0.003 Å |
c | 18.125 ± 0.002 Å |
α | 117.066 ± 0.014° |
β | 91.394 ± 0.012° |
γ | 93.931 ± 0.013° |
Cell volume | 2922.9 ± 0.9 Å3 |
Cell temperature | 295 K |
Ambient diffraction temperature | 295 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.2894 |
Residual factor for significantly intense reflections | 0.101 |
Weighted residual factors for significantly intense reflections | 0.1958 |
Weighted residual factors for all reflections included in the refinement | 0.2891 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.949 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1565190.html
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