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Information card for entry 1558034
Preview
| Coordinates | 1558034.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Zinc Diesterporphyrin |
|---|---|
| Chemical name | ZnDEsC |
| Formula | C45 H38 N5 O5 Zn |
| Calculated formula | C45 H28 N5 O5 Zn |
| SMILES | [Zn]123[n]4c5C=C6[C@]7(C(=O)OCC)[C@@](C(N26)=Cc2[n]3c(cc2)=C(c2n1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)(C(=O)OCC)C[N](C)(C7)[Zn]123[n]4c5C=C6[C@]7(C(=O)OCC)[C@@](C(N26)=Cc2[n]3c(cc2)=C(c2n1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)(C(=O)OCC)CN(C)C7.O(CC)CC.O(CC)CC |
| Title of publication | The role of porphyrin peripheral substituents in determining the reactivities of ferrous nitrosyl species. |
| Authors of publication | Amanullah, Sk; Dey, Abhishek |
| Journal of publication | Chemical science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 23 |
| Pages of publication | 5909 - 5921 |
| a | 13.344 ± 0.003 Å |
| b | 21.257 ± 0.005 Å |
| c | 14.059 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3987.9 ± 1.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0309 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.158 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256048 (current) | 2020-09-06 | cif/ Updating files of 1558032, 1558033, 1558034 Original log message: Adding full bibliography for 1558032--1558034.cif. |
1558034.cif |
| 253850 | 2020-07-06 | cif/ Updating files of 1558032, 1558033, 1558034 Original log message: Adding full bibliography for 1558032--1558034.cif. |
1558034.cif |
| 251875 | 2020-05-07 | cif/ Adding structures of 1558032, 1558033, 1558034 via cif-deposit CGI script. |
1558034.cif |
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