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Information card for entry 1550286
Preview
| Coordinates | 1550286.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H28 F3 Fe N O6 P2 S |
|---|---|
| Calculated formula | C15 H28 F3 Fe N O6 P2 S |
| SMILES | [Fe]1([P](CC)(CC)C[NH+](C[P]1(CC)CC)C)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Anion control of tautomeric equilibria: Fe‒H vs. N‒H influenced by NH⋯F hydrogen bonding |
| Authors of publication | Chambers, Geoffrey M.; Johnson, Samantha I.; Raugei, Simone; Bullock, R. Morris |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 9.893 ± 0.003 Å |
| b | 10.456 ± 0.004 Å |
| c | 12.269 ± 0.004 Å |
| α | 98.65 ± 0.011° |
| β | 111.652 ± 0.009° |
| γ | 95.223 ± 0.011° |
| Cell volume | 1151.2 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0407 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0679 |
| Weighted residual factors for all reflections included in the refinement | 0.0723 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212168 (current) | 2018-11-24 | cif/ Adding structures of 1550286 via cif-deposit CGI script. |
1550286.cif |
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Users of the data should acknowledge the original authors of the
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