Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4080843
Preview
| Coordinates | 4080843.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23.5 H16 Cl Fe2 N3 O8 S |
|---|---|
| Calculated formula | C23.5 H16 Cl Fe2 N3 O8 S |
| Title of publication | A Novel Acylmethylpyridinol Ligand Containing Dinuclear Iron Complex Closely Related to [Fe]-Hydrogenase |
| Authors of publication | Song, Li-Cheng; Zhao, Gao-Yu; Xie, Zhao-Jun; Zhang, Ji-Wei |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 9 |
| Pages of publication | 2509 |
| a | 10.2407 ± 0.0004 Å |
| b | 19.2337 ± 0.0008 Å |
| c | 13.6351 ± 0.0006 Å |
| α | 90° |
| β | 111.878 ± 0.001° |
| γ | 90° |
| Cell volume | 2492.24 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0286 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.0622 |
| Weighted residual factors for all reflections included in the refinement | 0.0639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4080843.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4080843.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4080843.cif |
| 87302 | 2013-07-14 | cif/ Adding structures of 4080841, 4080842, 4080843 via cif-deposit CGI script. |
4080843.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.