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Information card for entry 1520227
Preview
| Coordinates | 1520227.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H55 B F24 Fe N P3 |
|---|---|
| Calculated formula | C58 H55 B F24 Fe N P3 |
| SMILES | [Fe]12([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[N](c3c(C=1C(C)C)cccc3)=Cc1ccccc21.FC(F)(F)c1cc(C(F)(F)F)cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
| Title of publication | Fe(iv) alkylidenes via protonation of Fe(ii) vinyl chelates and a comparative Mössbauer spectroscopic study |
| Authors of publication | Lindley, Brian M.; Swidan, Ala'aeddeen; Lobkovsky, Emil B.; Wolczanski, Peter T.; Adelhardt, Mario; Sutter, Jörg; Meyer, Karsten |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 8 |
| Pages of publication | 4730 |
| a | 18.4232 ± 0.0006 Å |
| b | 13.0618 ± 0.0004 Å |
| c | 25.9802 ± 0.0008 Å |
| α | 90° |
| β | 99.53 ± 0.001° |
| γ | 90° |
| Cell volume | 6165.6 ± 0.3 Å3 |
| Cell temperature | 233 ± 2 K |
| Ambient diffraction temperature | 233 ± 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 | 0.078 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1109 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| 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 | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1520227.cif |
| 153074 | 2015-08-08 | cif/ Updating files of 1520227, 1520228, 1520229, 1520230 Original log message: Adding full bibliography for 1520227--1520230.cif. |
1520227.cif |
| 137847 | 2015-06-04 | cif/ Adding structures of 1520227, 1520228, 1520229, 1520230 via cif-deposit CGI script. |
1520227.cif |
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Users of the data should acknowledge the original authors of the
structural data.