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Information card for entry 2021634
Preview
| Coordinates | 2021634.cif |
|---|---|
| Structure factors | 2021634.hkl |
| Original IUCr paper | HTML |
| Common name | [Fe(TPP)pyrNO]SbF6 |
|---|---|
| Chemical name | (Pyridine <i>N</i>-oxide-κ<i>O</i>)(5,10,15,20-tetraphenylporphinato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')iron(III) hexafluoroantimonate(V) dichloromethane disolvate |
| Formula | C51 H37 Cl4 F6 Fe N5 O Sb |
| Calculated formula | C51 H37 Cl4 F6 Fe N5 O Sb |
| Title of publication | A five-coordinate iron(III) porphyrin complex including a neutral axial pyridine <i>N</i>-oxide ligand |
| Authors of publication | Short, Melanie A.; Sommer, Roger D.; Falzone, Alec J.; Huang, Tao; Weare, Walter W.; Roizen, Jennifer L. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 15.3886 ± 0.0004 Å |
| b | 15.9246 ± 0.0004 Å |
| c | 20.2111 ± 0.0005 Å |
| α | 97.8276 ± 0.0013° |
| β | 105.173 ± 0.0013° |
| γ | 90.3499 ± 0.0013° |
| Cell volume | 4731.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.055 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.0915 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215345 (current) | 2019-05-21 | cif/ hkl/ Adding structures of 2021634 via cif-deposit CGI script. |
2021634.cif 2021634.hkl |
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Users of the data should acknowledge the original authors of the
structural data.