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Information card for entry 1567469
Preview
| Coordinates | 1567469.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C104 H141 I N6 O4 Zn |
|---|---|
| Calculated formula | C98 H123 I N6 O2 Zn |
| Title of publication | Aromatic Heterobicycle-Fused Porphyrins: Impact on Aromaticity and Excited State Electron Transfer Leading to Long-Lived Charge Separation |
| Authors of publication | Moss, Austen; Jang, Youngwoo B.; Arvidson, Jacob; Nesterov, Vladimir; D'Souza, Francis; Wang, Hong |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 9.3273 ± 0.0004 Å |
| b | 15.4601 ± 0.0006 Å |
| c | 34.2082 ± 0.001 Å |
| α | 90.976 ± 0.003° |
| β | 92.533 ± 0.003° |
| γ | 95.704 ± 0.003° |
| Cell volume | 4902.5 ± 0.3 Å3 |
| Cell temperature | 220 ± 0.8 K |
| Ambient diffraction temperature | 220 ± 0.8 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1373 |
| Residual factor for significantly intense reflections | 0.1157 |
| Weighted residual factors for significantly intense reflections | 0.3237 |
| Weighted residual factors for all reflections included in the refinement | 0.3407 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277220 (current) | 2022-08-13 | cif/ Adding structures of 1567468, 1567469, 1567470 via cif-deposit CGI script. |
1567469.cif |
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Users of the data should acknowledge the original authors of the
structural data.