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Information card for entry 1550282
Preview
| Coordinates | 1550282.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H29 F6 Fe N O9 P2 S2 |
|---|---|
| Calculated formula | C16 H29 F6 Fe N O9 P2 S2 |
| SMILES | [FeH]1([P](C[NH+](C[P]1(CC)CC)C)(CC)CC)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.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 | 16.081 ± 0.002 Å |
| b | 11.2301 ± 0.0014 Å |
| c | 15.4862 ± 0.0019 Å |
| α | 90° |
| β | 106.408 ± 0.003° |
| γ | 90° |
| Cell volume | 2682.8 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 8 |
| 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 | 0.0354 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0724 |
| Weighted residual factors for all reflections included in the refinement | 0.0744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212164 (current) | 2018-11-24 | cif/ Adding structures of 1550282 via cif-deposit CGI script. |
1550282.cif |
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