Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7224191
Preview
| Coordinates | 7224191.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | CpFe(CO)2SCN |
|---|---|
| Formula | C8 H5 Fe N O2 S |
| Calculated formula | C8 H5 Fe N O2 S |
| SMILES | [Fe]1234(SC#N)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O] |
| Title of publication | Cyclopentadienyl iron dicarbonyl (CpFe(CO)2) derivatives as apoptosis-inducing agents |
| Authors of publication | Poh, Hwa Tiong; Ho, Chi Lui Paul; Fan, Wai Yip |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 6.798 ± 0.004 Å |
| b | 7.024 ± 0.004 Å |
| c | 10.813 ± 0.006 Å |
| α | 93.169 ± 0.007° |
| β | 95.036 ± 0.007° |
| γ | 118.514 ± 0.007° |
| Cell volume | 449.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0738 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.12 |
| Weighted residual factors for all reflections included in the refinement | 0.1469 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176326 (current) | 2016-02-10 | cif/ Adding structures of 7224190, 7224191 via cif-deposit CGI script. |
7224191.cif |
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.