Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4514350
Preview
| Coordinates | 4514350.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H38 F12 Fe2 N10 O15 S4 |
|---|---|
| Calculated formula | C46 H38 F12 Fe2 N10 O15 S4 |
| Title of publication | Catalytic Activity of an Iron-Based Water Oxidation Catalyst: Substrate Effects of Graphitic Electrodes. |
| Authors of publication | Kottrup, Konstantin G.; D'Agostini, Silvia; van Langevelde, Phebe H.; Siegler, Maxime A.; Hetterscheid, Dennis G. H. |
| Journal of publication | ACS catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 1052 - 1061 |
| a | 11.9405 ± 0.0005 Å |
| b | 12.2853 ± 0.0004 Å |
| c | 20.3054 ± 0.0006 Å |
| α | 103.183 ± 0.003° |
| β | 102.56 ± 0.003° |
| γ | 98.477 ± 0.003° |
| Cell volume | 2769.26 ± 0.18 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1342 |
| Weighted residual factors for all reflections included in the refinement | 0.1404 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.921 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514350.cif |
| 227501 | 2019-11-12 | cif/ Updating files of 4514350 Original log message: Adding full bibliography for 4514350.cif. |
4514350.cif |
| 206121 | 2018-02-04 | cif/ Updating files of 4514350 Original log message: Adding full bibliography for 4514350.cif. |
4514350.cif |
| 205037 | 2018-01-11 | cif/ Adding structures of 4514350 via cif-deposit CGI script. |
4514350.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.