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Information card for entry 1550630
Preview
| Coordinates | 1550630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H99 Fe N13 O5 |
|---|---|
| Calculated formula | C44 H99 Fe N13 O5 |
| SMILES | [Fe](C#N)(C#N)(C#N)(C#N)(C#N)C#N.O.O.O.O.O.N#CC.[N+](CC)(CC)(CC)CC.N#CC.[N+](CC)(CC)(CC)CC.N#CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC |
| Title of publication | Tuning the Formal Potential of Ferrocyanide over a 2.1 V Range |
| Authors of publication | McNicholas, Brendon James; Grubbs, Robert H.; Winkler, Jay; Gray, Harry B.; Despagnet-Ayoub, Emmanuelle |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 16.3801 ± 0.0006 Å |
| b | 15.2273 ± 0.0006 Å |
| c | 22.2072 ± 0.0009 Å |
| α | 90° |
| β | 92.0316 ± 0.0014° |
| γ | 90° |
| Cell volume | 5535.5 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0767 |
| Residual factor for significantly intense reflections | 0.0621 |
| Weighted residual factors for significantly intense reflections | 0.1517 |
| Weighted residual factors for all reflections included in the refinement | 0.1605 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213771 (current) | 2019-02-22 | cif/ Adding structures of 1550629, 1550630, 1550631 via cif-deposit CGI script. |
1550630.cif |
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Users of the data should acknowledge the original authors of the
structural data.