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Information card for entry 2241655
Preview
| Coordinates | 2241655.cif |
|---|---|
| Structure factors | 2241655.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aqua(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)manganese(III) trifluoromethanesulfonate |
|---|---|
| Formula | C45 H30 F3 Mn N4 O4 S |
| Calculated formula | C45 H30 F3 Mn N4 O4 S |
| SMILES | [Mn]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1)[OH2].S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Synthesis, FT‒IR characterization and crystal structure of aqua(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)manganese(III) trifluoromethanesulfonate |
| Authors of publication | Harhouri, Wafa; Mchiri, Chadlia; Najmudin, Shabir; Bonifácio, Cecilia; Nasri, Habib |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 720 - 723 |
| a | 11.0909 ± 0.0001 Å |
| b | 12.9169 ± 0.0001 Å |
| c | 13.7931 ± 0.0001 Å |
| α | 78.333 ± 0.003° |
| β | 81.162 ± 0.004° |
| γ | 74.179 ± 0.003° |
| Cell volume | 1851.66 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0513 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182295 (current) | 2016-04-28 | cif/ hkl/ Adding structures of 2241655 via cif-deposit CGI script. |
2241655.cif 2241655.hkl |
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Users of the data should acknowledge the original authors of the
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