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Information card for entry 2228990
Preview
| Coordinates | 2228990.cif |
|---|---|
| Structure factors | 2228990.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | [5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato- κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''](trifluoromethanesulfonato- κ<i>O</i>)iron(III) |
|---|---|
| Formula | C49 H36 F3 Fe N4 O7 S |
| Calculated formula | C49 H36 F3 Fe N4 O7 S |
| SMILES | [Fe]123(OS(=O)(=O)C(F)(F)F)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 |
| Title of publication | [5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''](trifluoromethanesulfonato-κ<i>O</i>)iron(III) |
| Authors of publication | Xu, Nan; Powell, Douglas R.; Richter-Addo, George B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | m268 |
| a | 12.5265 ± 0.0014 Å |
| b | 13.2725 ± 0.0016 Å |
| c | 14.022 ± 0.0017 Å |
| α | 90.08 ± 0.002° |
| β | 112.534 ± 0.002° |
| γ | 103.483 ± 0.003° |
| Cell volume | 2083.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0681 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.1468 |
| Weighted residual factors for all reflections included in the refinement | 0.1554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228990.cif 2228990.hkl |
| 181210 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/89. |
2228990.cif 2228990.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228990.cif 2228990.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228990.cif 2228990.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228990.cif 2228990.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228990.cif 2228990.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228990.cif 2228990.hkl |
| 12008 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228990 via cif-deposit CGI script. |
2228990.cif |
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Users of the data should acknowledge the original authors of the
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