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Information card for entry 4125825
Preview
| Coordinates | 4125825.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H7 F3 Fe0.5 N0.5 O3 S |
|---|---|
| Calculated formula | C8 H7 F3 Fe0.5 N0.5 O3 S |
| Title of publication | Controlling Near-Infrared Chromophore Electronic Properties through Metal-Ligand Orbital Alignment. |
| Authors of publication | Mews, Nicole M.; Berkefeld, Andreas; Hörner, Gerald; Schubert, Hartmut |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 7 |
| Pages of publication | 2808 - 2815 |
| a | 10.6185 ± 0.0002 Å |
| b | 13.687 ± 0.0003 Å |
| c | 7.4015 ± 0.0002 Å |
| α | 90° |
| β | 108.19 ± 0.001° |
| γ | 90° |
| Cell volume | 1021.94 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.028 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.064 |
| Weighted residual factors for all reflections included in the refinement | 0.0642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.253 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193181 (current) | 2017-03-04 | cif/ Adding structures of 4125825 via cif-deposit CGI script. |
4125825.cif |
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Users of the data should acknowledge the original authors of the
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