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Information card for entry 7118475
Preview
| Coordinates | 7118475.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H16 Fe N10 S2 |
|---|---|
| Calculated formula | C13 H16 Fe N10 S2 |
| SMILES | Cn1cc2C=[N]3CCC[N]4=Cc5cn(C)n[n]5[Fe]34([n]2n1)(N=C=S)N=C=S |
| Title of publication | A polymorphism-dependent T1/2 shift of 100 K in a hysteretic spin-crossover complex related to differences in intermolecular weak CH⋯X hydrogen bonds (X = S vs. S and N) |
| Authors of publication | Hagiwara, Hiroaki; Okada, Shohei |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 4 |
| Pages of publication | 815 - 818 |
| a | 8.1325 ± 0.0005 Å |
| b | 8.9739 ± 0.0006 Å |
| c | 26.23 ± 0.002 Å |
| α | 90° |
| β | 93.858 ± 0.002° |
| γ | 90° |
| Cell volume | 1909.9 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0562 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1247 |
| Weighted residual factors for all reflections included in the refinement | 0.1314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7118182 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209782 (current) | 2018-08-16 | cif/7/11/ Updating bibliography in entries 7118181-7118184, 7118474-7118477. Marking entries 7118474-7118477 as duplicates of entries 7118181-7118184. |
7118475.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7118475.cif |
| 174539 | 2016-01-18 | cif/ Adding structures of 7118474, 7118475, 7118476, 7118477 via cif-deposit CGI script. |
7118475.cif |
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Users of the data should acknowledge the original authors of the
structural data.