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Information card for entry 2243952
Preview
| Coordinates | 2243952.cif |
|---|---|
| Structure factors | 2243952.hkl |
| Original IUCr paper | HTML |
| Chemical name | {5,6-Bis(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)-1,2,7-tris[(2,6-dimethylphenyl)imino]-3-azoniahept-3-ene-1,4,7-triido}tris(2,6-dimethylphenyl isocyanide)iron tetrahydrofuran disolvate |
|---|---|
| Formula | C89 H99 Fe N9 O2 |
| Calculated formula | C89 H99 Fe N9 O2 |
| 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 | 13.8912 ± 0.001 Å |
| b | 15.4941 ± 0.0011 Å |
| c | 19.7902 ± 0.0014 Å |
| α | 85.342 ± 0.003° |
| β | 74.001 ± 0.003° |
| γ | 70.884 ± 0.003° |
| Cell volume | 3868.5 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0842 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2243952.cif 2243952.hkl |
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Users of the data should acknowledge the original authors of the
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