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Information card for entry 1549975
Preview
| Coordinates | 1549975.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H57 Fe N5 O6 S3 |
|---|---|
| Calculated formula | C37 H57 Fe N5 O6 S3 |
| SMILES | [Fe]123[N](CCN1S(=O)(=O)c1c(C)cc(C)cc1C)(CCN2S(=O)(=O)c1c(C)cc(C)cc1C)CCN3S(=O)(=O)c1c(C)cc(C)cc1C.[N+](C)(C)(C)C |
| Title of publication | Effects of coordination sphere on unusually large zero field splitting and slow magnetic relaxation in trigonally symmetric molecules. |
| Authors of publication | Schulte, Kelsey A.; Vignesh, Kuduva R.; Dunbar, Kim R. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 48 |
| Pages of publication | 9018 - 9026 |
| a | 21.195 ± 0.0006 Å |
| b | 9.0313 ± 0.0003 Å |
| c | 21.2797 ± 0.0006 Å |
| α | 90° |
| β | 94.91 ± 0.001° |
| γ | 90° |
| Cell volume | 4058.4 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0598 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549975.cif |
| 228768 | 2019-11-17 | cif/ Updating files of 1549971, 1549972, 1549973, 1549974, 1549975, 1549976 Original log message: Adding full bibliography for 1549971--1549976.cif. |
1549975.cif |
| 211093 | 2018-09-21 | cif/ Adding structures of 1549971, 1549972, 1549973, 1549974, 1549975, 1549976 via cif-deposit CGI script. |
1549975.cif |
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Users of the data should acknowledge the original authors of the
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