Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022785
Preview
| Coordinates | 2022785.cif |
|---|---|
| Structure factors | 2022785.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Tris(naphthalen-2-yl isocyanide)(η^4^-tetraphenylcyclopentadienone)iron acetone hemisolvate |
|---|---|
| Formula | C127 H88 Fe2 N6 O3 |
| Calculated formula | C127 H88 Fe2 N6 O3 |
| 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 | 15.2471 ± 0.0001 Å |
| b | 19.8604 ± 0.0001 Å |
| c | 15.5785 ± 0.0001 Å |
| α | 90° |
| β | 99.378 ± 0.001° |
| γ | 90° |
| Cell volume | 4654.33 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.0999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284691 (current) | 2023-06-29 | cif/ hkl/ Adding structures of 2022784, 2022785 via cif-deposit CGI script. |
2022785.cif 2022785.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.