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Information card for entry 2238657
Preview
| Coordinates | 2238657.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2,3,5,6-Tetrafluorophenolato)[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato]iron(III) cyclohexane monosolvate |
|---|---|
| Formula | C60 H49 F4 Fe N4 O5 |
| Calculated formula | C60 H49 F4 Fe N4 O5 |
| SMILES | [Fe]123(Oc4c(F)c(F)cc(F)c4F)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(OC)cc1)cc2)c1ccc(OC)cc1)cc3)c1ccc(OC)cc1)cc6)c1ccc(OC)cc1.C1CCCCC1 |
| Title of publication | (2,3,5,6-Tetrafluorophenolato)[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato]iron(III) cyclohexane monosolvate |
| Authors of publication | Xu, Nan; Powell, Douglas R.; Richter-Addo, George B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 10 |
| Pages of publication | m530 - m531 |
| a | 10.294 ± 0.003 Å |
| b | 15.617 ± 0.005 Å |
| c | 16.082 ± 0.005 Å |
| α | 90.984 ± 0.007° |
| β | 103.01 ± 0.008° |
| γ | 103.869 ± 0.008° |
| Cell volume | 2438.6 ± 1.3 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 | 0.0964 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.1419 |
| Weighted residual factors for all reflections included in the refinement | 0.159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238657.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238657.cif |
| 89606 | 2013-11-06 | cif/ Adding structures of 2238657 via cif-deposit CGI script. |
2238657.cif |
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