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Information card for entry 1553643
Preview
| Coordinates | 1553643.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H33 B2 F11 Fe N6 |
|---|---|
| Calculated formula | C27 H33 B2 F10.9999 Fe N6 |
| 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 | 29.3374 ± 0.0007 Å |
| b | 29.3374 ± 0.0007 Å |
| c | 29.3374 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 25250.2 ± 1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100.05 K |
| Number of distinct elements | 6 |
| Space group number | 219 |
| Hermann-Mauguin space group symbol | F -4 3 c |
| Hall space group symbol | F -4a 2 3 |
| Residual factor for all reflections | 0.0572 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1456 |
| Weighted residual factors for all reflections included in the refinement | 0.1548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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 |
|---|---|---|---|
| 235361 (current) | 2019-11-23 | cif/ Adding structures of 1553643 via cif-deposit CGI script. |
1553643.cif |
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Users of the data should acknowledge the original authors of the
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