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Information card for entry 7040269
Preview
| Coordinates | 7040269.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | SCO221 |
|---|---|
| Formula | C18 H21 B2 F8 Fe N7 S3 |
| Calculated formula | C18 H21 B2 F8 Fe N7 S3 |
| SMILES | [Fe]12345[n]6c(scc6)C=[N]1CCN(CC[N]3=Cc1scc[n]21)CC[N]5=Cc1scc[n]41.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Thiazolylimines as novel ligand-systems for spin-crossover centred near room temperature. |
| Authors of publication | Struch, N.; Wagner, N.; Schnakenburg, G.; Weisbarth, R.; Klos, S.; Beck, J.; Lützen, A |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 36 |
| Pages of publication | 14023 - 14029 |
| a | 16.0951 ± 0.0005 Å |
| b | 8.8292 ± 0.0002 Å |
| c | 17.477 ± 0.0005 Å |
| α | 90° |
| β | 93.211 ± 0.002° |
| γ | 90° |
| Cell volume | 2479.7 ± 0.12 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0282 |
| Residual factor for significantly intense reflections | 0.0232 |
| Weighted residual factors for significantly intense reflections | 0.0542 |
| Weighted residual factors for all reflections included in the refinement | 0.0573 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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 |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7040269.cif |
| 187124 | 2016-10-08 | cif/ Updating files of 7040268, 7040269, 7040270, 7040271 Original log message: Adding full bibliography for 7040268--7040271.cif. |
7040269.cif |
| 185740 | 2016-08-11 | cif/ Adding structures of 7040268, 7040269, 7040270, 7040271 via cif-deposit CGI script. |
7040269.cif |
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Users of the data should acknowledge the original authors of the
structural data.