Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243999
Preview
| Coordinates | 2243999.cif |
|---|---|
| Structure factors | 2243999.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Ferrocenylundecane-1,11-diol |
|---|---|
| Formula | C21 H32 Fe O2 |
| Calculated formula | C21 H32 Fe O2 |
| SMILES | [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)C(O)CCCCCCCCCCO |
| Title of publication | Synthesis, crystal structure and Hirshfeld surface analysis of 1-ferrocenylundecane-1,11-diol |
| Authors of publication | McAdam, C. John; Simpson, Jim |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 47.641 ± 0.003 Å |
| b | 10.1522 ± 0.0007 Å |
| c | 7.8747 ± 0.0006 Å |
| α | 90° |
| β | 97.091 ± 0.004° |
| γ | 90° |
| Cell volume | 3779.6 ± 0.5 Å3 |
| Cell temperature | 92 ± 2 K |
| Ambient diffraction temperature | 92 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0452 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271960 (current) | 2022-01-08 | cif/ hkl/ Adding structures of 2243999 via cif-deposit CGI script. |
2243999.cif 2243999.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.