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Information card for entry 2022784
Preview
| Coordinates | 2022784.cif |
|---|---|
| Structure factors | 2022784.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris(2,6-dimethylphenyl isocyanide)(η^4^-tetraphenylcyclopentadienone)iron |
|---|---|
| Formula | C56 H47 Fe N3 O |
| Calculated formula | C56 H47 Fe N3 O |
| Title of publication | Cyclopentadienone triisocyanide iron complexes: general synthesis and crystal structures of tris(2,6-dimethylphenyl isocyanide)(η4-tetraphenylcyclopentadienone)iron and tris(naphthalen-2-yl isocyanide)(η4-tetraphenylcyclopentadienone)iron acetone hemisolvate |
| Authors of publication | Bütikofer, André; Chen, Peter |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 7 |
| a | 16.7473 ± 0.0003 Å |
| b | 12.1998 ± 0.0002 Å |
| c | 20.9668 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4283.8 ± 0.13 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0514 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284691 (current) | 2023-06-29 | cif/ hkl/ Adding structures of 2022784, 2022785 via cif-deposit CGI script. |
2022784.cif 2022784.hkl |
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