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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 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1553643.html
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Users of the data should acknowledge the original authors of the
structural data.