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Information card for entry 1545639
Preview
| Coordinates | 1545639.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H28 F3 Fe I2 N4 O6 S |
|---|---|
| Calculated formula | C36 H28 F3 Fe I2 N4 O6 S |
| SMILES | Ic1cc2C=[N]3[Fe]45(Oc6c(C=[N]5c5c7[n]4cccc7ccc5)cc(I)cc6)(Oc2cc1)[n]1cccc2c1c3ccc2.S(=O)(=O)([O-])C(F)(F)F.CCCO |
| Title of publication | Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis |
| Authors of publication | Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 3949 |
| a | 12.232 ± 0.002 Å |
| b | 12.547 ± 0.003 Å |
| c | 13.279 ± 0.003 Å |
| α | 81.89 ± 0.03° |
| β | 67.04 ± 0.03° |
| γ | 68.25 ± 0.03° |
| Cell volume | 1742.9 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1238 |
| Weighted residual factors for all reflections included in the refinement | 0.1305 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196335 (current) | 2017-05-06 | cif/ Updating files of 1545631, 1545632, 1545633, 1545634, 1545635, 1545636, 1545637, 1545638, 1545639, 1545640, 1545641 Original log message: Adding full bibliography for 1545631--1545641.cif. |
1545639.cif |
| 194462 | 2017-03-24 | cif/ Adding structures of 1545631, 1545632, 1545633, 1545634, 1545635, 1545636, 1545637, 1545638, 1545639, 1545640, 1545641 via cif-deposit CGI script. |
1545639.cif |
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Users of the data should acknowledge the original authors of the
structural data.