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Information card for entry 1551578
Preview
| Coordinates | 1551578.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C72 H72 Cl7 Fe N6 O6 |
|---|---|
| Calculated formula | C72 H72 Cl7 Fe N6 O6 |
| Title of publication | Crystal Structure of a Six-coordinated [5,10,15,20-Tetrakis(2,4,6-trimethylphenyl)porphyrinato-<i>k</i><sup>4</sup><i>N</i>]iron(III) Complex with Two 3,5-Dimethylpyridine <i>N</i>-Oxides |
| Authors of publication | IDE, Yuki; HOSODA, Haruka; ISHIMAE, Hiroki; MORI, Shigeki; IKEUE, Takahisa |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2017 |
| Journal volume | 33 |
| Journal issue | 0 |
| Pages of publication | 49 |
| a | 15.2889 ± 0.0004 Å |
| b | 15.8587 ± 0.0004 Å |
| c | 16.2403 ± 0.0005 Å |
| α | 84.596 ± 0.002° |
| β | 63.769 ± 0.003° |
| γ | 84.162 ± 0.002° |
| Cell volume | 3508.49 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1012 |
| Residual factor for significantly intense reflections | 0.0628 |
| Weighted residual factors for significantly intense reflections | 0.1327 |
| Weighted residual factors for all reflections included in the refinement | 0.1517 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551578.cif |
| 216188 | 2019-06-20 | cif/ Adding structures of 1551578 via cif-deposit CGI script. |
1551578.cif |
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Users of the data should acknowledge the original authors of the
structural data.