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Information card for entry 2243951
Preview
| Coordinates | 2243951.cif |
|---|---|
| Structure factors | 2243951.hkl |
| Original IUCr paper | HTML |
| Chemical name | [(1,2,3,4-η)-Anthracene]tris(2,6-dimethylphenyl isocyanide)iron |
|---|---|
| Formula | C41 H37 Fe N3 |
| Calculated formula | C41 H37 Fe N3 |
| SMILES | [Fe]123([cH]4[cH]1[cH]2[cH]3c1cc2ccccc2cc41)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C |
| Title of publication | Crystal structures of two novel iron isocyanides from the reaction of 2,6-dimethylphenyl isocyanide, CNXyl, with bis(anthracene)ferrate({-}1) |
| Authors of publication | Brennessel, William W.; Ellis, John E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 1 |
| a | 11.8528 ± 0.0011 Å |
| b | 10.9022 ± 0.001 Å |
| c | 24.927 ± 0.002 Å |
| α | 90° |
| β | 93.057 ± 0.002° |
| γ | 90° |
| Cell volume | 3216.5 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0968 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271492 (current) | 2021-12-17 | cif/ hkl/ Adding structures of 2243951, 2243952, 2243953 via cif-deposit CGI script. |
2243951.cif 2243951.hkl |
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Users of the data should acknowledge the original authors of the
structural data.