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Information card for entry 2241513
Preview
| Coordinates | 2241513.cif |
|---|---|
| Structure factors | 2241513.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Diaqua[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-κ^4^<i>N</i>]iron(III) diaqua(18-crown-6)potassium bis(trifluoromethanesulfonate‒18-crown-6 (1/2) |
|---|---|
| Formula | C86 H116 F6 Fe K N4 O32 S2 |
| Calculated formula | C86 H116 F6 Fe K N4 O32 S2 |
| SMILES | c12=C(c3n4[Fe]56([n]2c(cc1)C(=c1ccc(=C(c2ccc(=C(c4cc3)c3ccc(OC)cc3)[n]52)c2ccc(OC)cc2)n61)c1ccc(cc1)OC)([OH2])[OH2])c1ccc(OC)cc1.FC(F)(S(=O)(=O)[O-])F.[K]12345([OH2])([OH2])[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.C1OCCOCCOCCOCCOCCOC1.FC(F)(F)S(=O)(=O)[O-].O1CCOCCOCCOCCOCCOCC1 |
| Title of publication | Crystal structure of diaqua[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-κ^4^<i>N</i>]iron(III) diaqua(18-crown-6)potassium bis(trifluoromethanesulfonate)‒18-crown-6 (1/2) |
| Authors of publication | Ben Haj Hassen, Leila; Denden, Zouhour; Rousselin, Yoann; Nasri, Habib |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | m215 - m216 |
| a | 12.1294 ± 0.0004 Å |
| b | 14.1636 ± 0.0006 Å |
| c | 15.5934 ± 0.0005 Å |
| α | 84.081 ± 0.003° |
| β | 72.567 ± 0.002° |
| γ | 64.895 ± 0.002° |
| Cell volume | 2313.5 ± 0.15 Å3 |
| Cell temperature | 115 ± 2 K |
| Ambient diffraction temperature | 115 ± 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 | 0.0682 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1283 |
| Weighted residual factors for all reflections included in the refinement | 0.1463 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181916 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241513.cif 2241513.hkl |
| 174766 | 2016-01-22 | cif/ hkl/ Adding structures of 2241513 via cif-deposit CGI script. |
2241513.cif 2241513.hkl |
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