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Information card for entry 7117411
Preview
| Coordinates | 7117411.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H45 N5 O3 Zn |
|---|---|
| Calculated formula | C52 H45 N5 O3 Zn |
| SMILES | [Zn]123(n4c5=C(c6ccccc6)c6[n]2c(=C(c2n3c(cc2)C(=c2[n]1c(cc2)C(=c4cc5)c1ccc(cc1)C)Nc1cc(OC)cc(OC)c1)c1ccc(C)cc1)cc6)[O]1CCCC1 |
| Title of publication | A fused meso-aminoporphyrin: a switchable near-IR chromophore |
| Authors of publication | MiLosz Pawlicki; Karolina Hurej; Katarzyna Kwiecinska; Ludmila Szterenberg; Lechoslaw Latos-Grazynski |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 11362 |
| a | 24.4775 ± 0.0004 Å |
| b | 12.968 ± 0.0002 Å |
| c | 26.5412 ± 0.0004 Å |
| α | 90° |
| β | 94.383 ± 0.001° |
| γ | 90° |
| Cell volume | 8400.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0786 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.1644 |
| Weighted residual factors for all reflections included in the refinement | 0.1861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117411.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7117411.cif |
| 139999 | 2015-07-04 | cif/ Adding structures of 7117411 via cif-deposit CGI script. |
7117411.cif |
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Users of the data should acknowledge the original authors of the
structural data.