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Information card for entry 7234367
Preview
| Coordinates | 7234367.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Bis[2,6-di(pyrazol-1-yl)-4-(thiomorpholin-1-yl)pyridine]iron(II) bis-trifluoromethanesulfonate |
|---|---|
| Formula | C32 H32 F6 Fe N12 O6 S4 |
| Calculated formula | C32 H32 F6 Fe N12 O6 S4 |
| SMILES | [Fe]1234([n]5c(cc(cc5n5[n]2ccc5)N2CCSCC2)n2[n]1ccc2)[n]1c(cc(cc1n1[n]4ccc1)N1CCSCC1)n1[n]3ccc1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Bead-like structures and self-assembled monolayers from 2,6-dipyrazolylpyridines and their iron(ii) complexes |
| Authors of publication | Laurynas Pukenas; Florence Benn; Edmund Lovell; Amedeo Santoro; Laurence J. Kershaw Cook; Malcolm A. Halcrow; Stephen D. Evans |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2015 |
| Journal volume | 3 |
| Pages of publication | 7890 - 7896 |
| a | 12.4186 ± 0.0007 Å |
| b | 13.3433 ± 0.0007 Å |
| c | 14.2652 ± 0.0006 Å |
| α | 75.472 ± 0.004° |
| β | 67.419 ± 0.005° |
| γ | 64.19 ± 0.005° |
| Cell volume | 1954.9 ± 0.2 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 | 0.0719 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7234367.cif |
| 219093 | 2019-10-04 | cif/ Adding structures of 7234365, 7234366, 7234367 via cif-deposit CGI script. |
7234367.cif |
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Users of the data should acknowledge the original authors of the
structural data.