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Information card for entry 1558033
Preview
| Coordinates | 1558033.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C90 H74 Cl6 N8 O16 Zn2 |
|---|---|
| Calculated formula | C90 H74 Cl6 N8 O16 Zn2 |
| SMILES | c12=Cc3[n]4c(=C(c5n6c7C=c8ccc9C(=c(cc1)n2[Zn]46([n]89)[O]=C(OCC)c1c(c2[n]4c1=C(c1n6c(c(c1C(=O)OCC)C(=O)OCC)C=c1ccc8C(=c9ccc(=C2)n9[Zn]46([n]18)[O]=C(OCC)c5c7C(=O)OCC)c1ccccc1)c1ccccc1)C(=O)OCC)c1ccccc1)c1ccccc1)c(c3C(=O)OCC)C(=O)OCC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| 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 | 11.301 ± 0.003 Å |
| b | 13.669 ± 0.003 Å |
| c | 14.795 ± 0.004 Å |
| α | 92.292 ± 0.008° |
| β | 90.441 ± 0.009° |
| γ | 109.916 ± 0.007° |
| Cell volume | 2146.5 ± 0.9 Å3 |
| Cell temperature | 119 ± 2 K |
| Ambient diffraction temperature | 119 ± 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 | 0.1016 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1238 |
| Weighted residual factors for all reflections included in the refinement | 0.1474 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
1558033.cif |
| 253850 | 2020-07-06 | cif/ Updating files of 1558032, 1558033, 1558034 Original log message: Adding full bibliography for 1558032--1558034.cif. |
1558033.cif |
| 251875 | 2020-05-07 | cif/ Adding structures of 1558032, 1558033, 1558034 via cif-deposit CGI script. |
1558033.cif |
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structural data.