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Information card for entry 1553645
Preview
| Coordinates | 1553645.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H30 B2 F10 N6 Zn |
|---|---|
| Calculated formula | C24.9995 H29.9985 B2 F10.0005 N6 Zn |
| 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 | 13.6092 ± 0.0004 Å |
| b | 14.5112 ± 0.0004 Å |
| c | 14.1222 ± 0.0004 Å |
| α | 90° |
| β | 90.875 ± 0.001° |
| γ | 90° |
| Cell volume | 2788.61 ± 0.14 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 99.87 K |
| Number of distinct elements | 6 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0511 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
1553645.cif |
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Users of the data should acknowledge the original authors of the
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