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Information card for entry 4129955
Preview
| Coordinates | 4129955.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C66 H116 Fe3 K N6 O9 Si3 |
|---|---|
| Calculated formula | C66 H116 Fe3 K N6 O9 Si3 |
| Title of publication | Maximizing Electron Exchange in a [Fe3] Cluster. |
| Authors of publication | Hernández Sánchez, Raúl; Bartholomew, Amymarie K.; Powers, Tamara M.; Ménard, Gabriel; Betley, Theodore A. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 7 |
| Pages of publication | 2235 - 2243 |
| a | 25.347 ± 0.004 Å |
| b | 19.541 ± 0.003 Å |
| c | 30.42 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 15067 ± 4 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 7 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.096 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1366 |
| Weighted residual factors for all reflections included in the refinement | 0.1608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129955.cif |
| 240572 | 2019-11-25 | cif/ Adding structures of 4129955, 4129956 via cif-deposit CGI script. |
4129955.cif |
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Users of the data should acknowledge the original authors of the
structural data.