Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243882
Preview
| Coordinates | 2243882.cif |
|---|---|
| Structure factors | 2243882.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(Diphenylphosphinothioyl)-2-(3-oxobut-1-en-yl)ferrocene |
|---|---|
| Formula | C26 H23 Fe O P S |
| Calculated formula | C26 H23 Fe O P S |
| SMILES | [Fe]12345678([c]9(P(=S)(c%10ccccc%10)c%10ccccc%10)[c]1([cH]2[cH]3[cH]49)/C=C/C(=O)C)[cH]1[cH]8[cH]7[cH]6[cH]51 |
| Title of publication | Synthesis and crystallographic studies of 2-(diphenylphosphinothioyl)-2-(3-oxobut-1-en-yl)ferrocene |
| Authors of publication | Bandyopadhyay, Uchchhal; Sundararaju, Basker; Poli, Rinaldo; Manoury, Eric; Daran, Jean-Claude |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 8 |
| Pages of publication | 853 - 856 |
| a | 7.3643 ± 0.0009 Å |
| b | 17.909 ± 0.002 Å |
| c | 16.71 ± 0.002 Å |
| α | 90° |
| β | 95.23 ± 0.004° |
| γ | 90° |
| Cell volume | 2194.7 ± 0.4 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0913 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Weighted residual factors for all reflections included in the refinement | 0.1441 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267851 (current) | 2021-07-31 | cif/ hkl/ Adding structures of 2243882 via cif-deposit CGI script. |
2243882.cif 2243882.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.