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Information card for entry 4088030
Preview
| Coordinates | 4088030.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H14 Fe O2 S |
|---|---|
| Calculated formula | C16 H14 Fe O2 S |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)S(=O)(=O)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | The Unusual Redox Properties of Fluoroferrocenes Revealed through a Comprehensive Study of the Haloferrocenes |
| Authors of publication | Inkpen, Michael S.; Du, Shuoren; Hildebrand, Mariana; White, Andrew J. P.; Harrison, Nicholas M.; Albrecht, Tim; Long, Nicholas J. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 22 |
| Pages of publication | 5461 |
| a | 12.7625 ± 0.0002 Å |
| b | 10.8996 ± 0.0002 Å |
| c | 19.5864 ± 0.0006 Å |
| α | 90° |
| β | 90.0276 ± 0.0019° |
| γ | 90° |
| Cell volume | 2724.59 ± 0.11 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| 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 | 0.0336 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0592 |
| Weighted residual factors for all reflections included in the refinement | 0.0614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237225 (current) | 2019-11-24 | cif/ Adding structures of 4088027, 4088028, 4088029, 4088030 via cif-deposit CGI script. |
4088030.cif |
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Users of the data should acknowledge the original authors of the
structural data.