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Information card for entry 1519001
Preview
| Coordinates | 1519001.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C136 H142 N4 Ni O2 |
|---|---|
| Calculated formula | C136 H142 N4 Ni O2 |
| Title of publication | Phenalenyl-fused porphyrins with different ground states |
| Authors of publication | Zeng, Wangdong; Lee, Sangsu; Son, Minjung; Ishida, Masatoshi; Furukawa, Ko; Hu, Pan; Sun, Zhe; Kim, Dongho; Wu, Jishan |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | 2427 |
| a | 12.85 ± 0.0012 Å |
| b | 15.5881 ± 0.0015 Å |
| c | 15.9283 ± 0.0015 Å |
| α | 100.951 ± 0.005° |
| β | 110.033 ± 0.005° |
| γ | 108.118 ± 0.005° |
| Cell volume | 2687.2 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1098 |
| Residual factor for significantly intense reflections | 0.0771 |
| Weighted residual factors for significantly intense reflections | 0.2016 |
| Weighted residual factors for all reflections included in the refinement | 0.236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519001.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1519001.cif |
| 134884 | 2015-04-05 | cif/ Adding structures of 1519000, 1519001, 1519002 via cif-deposit CGI script. |
1519001.cif |
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Users of the data should acknowledge the original authors of the
structural data.