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Information card for entry 7118181
Preview
| Coordinates | 7118181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H16 Fe N10 S2 |
|---|---|
| Calculated formula | C13 H16 Fe N10 S2 |
| 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 | 8.496 ± 0.008 Å |
| b | 9.275 ± 0.008 Å |
| c | 25.99 ± 0.02 Å |
| α | 90° |
| β | 97.228 ± 0.014° |
| γ | 90° |
| Cell volume | 2032 ± 3 Å3 |
| Cell temperature | 380 ± 2 K |
| Ambient diffraction temperature | 380 ± 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 | 0.1237 |
| Residual factor for significantly intense reflections | 0.0733 |
| Weighted residual factors for significantly intense reflections | 0.2093 |
| Weighted residual factors for all reflections included in the refinement | 0.2474 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118181.cif |
| 209782 | 2018-08-16 | cif/7/11/ Updating bibliography in entries 7118181-7118184, 7118474-7118477. Marking entries 7118474-7118477 as duplicates of entries 7118181-7118184. |
7118181.cif |
| 171844 | 2016-01-01 | cif/ Adding structures of 7118181, 7118182, 7118183, 7118184 via cif-deposit CGI script. |
7118181.cif |
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Users of the data should acknowledge the original authors of the
structural data.