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Information card for entry 7059048
Preview
| Coordinates | 7059048.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C66 H86 Cl2 K2 N20 O12 |
|---|---|
| Calculated formula | C66 H86 Cl2 K2 N20 O12 |
| Title of publication | Molecular structure, optical and magnetic properties of free-base tetrapyrazinoporphyrazine in various reduction states |
| Authors of publication | Konarev, Dmitri V.; Faraonov, Maxim A.; Kuz`min, Alexey V.; Osipov, Nikita G.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Lyubovskaya, Rimma N. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2019 |
| Journal volume | 43 |
| Journal issue | 48 |
| Pages of publication | 19214 - 19222 |
| a | 9.8535 ± 0.0003 Å |
| b | 15.7516 ± 0.0007 Å |
| c | 24.2437 ± 0.0011 Å |
| α | 102.29 ± 0.004° |
| β | 99.291 ± 0.003° |
| γ | 95.73 ± 0.003° |
| Cell volume | 3593 ± 0.3 Å3 |
| Cell temperature | 112 ± 2 K |
| Ambient diffraction temperature | 112 ± 2 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 | 0.1626 |
| Residual factor for significantly intense reflections | 0.0677 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1378 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7059048.cif |
| 301442 | 2025-08-04 | Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
7059048.cif |
| 227934 | 2019-11-16 | cif/ Adding structures of 7059047, 7059048, 7059049 via cif-deposit CGI script. |
7059048.cif |
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Users of the data should acknowledge the original authors of the
structural data.