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Information card for entry 1553644
Preview
| Coordinates | 1553644.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H31.5 B2 F10 Fe N6.5 |
|---|---|
| Calculated formula | C26 H31.5 B2 F10 Fe N6.5 |
| Title of publication | Spin-crossover and high-spin iron(ii) complexes as chemical shift <sup>19</sup>F magnetic resonance thermometers. |
| Authors of publication | Thorarinsdottir, Agnes E.; Gaudette, Alexandra I.; Harris, T. David |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 2448 - 2456 |
| a | 11.4603 ± 0.0007 Å |
| b | 14.9231 ± 0.0008 Å |
| c | 18.6992 ± 0.0011 Å |
| α | 110.254 ± 0.003° |
| β | 106.434 ± 0.003° |
| γ | 91.133 ± 0.003° |
| Cell volume | 2853 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100.02 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0527 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 235370 (current) | 2019-11-23 | cif/ Adding structures of 1553644, 1553645, 1553646, 1553647 via cif-deposit CGI script. |
1553644.cif |
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Users of the data should acknowledge the original authors of the
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