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Information card for entry 4125757
Preview
| Coordinates | 4125757.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H57.5 Fe2 N4.5 S5 |
|---|---|
| Calculated formula | C42 H57.5 Fe2 N4.5 S5 |
| Title of publication | Model of the MitoNEET [2Fe-2S] Cluster Shows Proton Coupled Electron Transfer. |
| Authors of publication | Bergner, Marie; Dechert, Sebastian; Demeshko, Serhiy; Kupper, Claudia; Mayer, James M.; Meyer, Franc |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 2 |
| Pages of publication | 701 - 707 |
| a | 10.6068 ± 0.0007 Å |
| b | 13.466 ± 0.0009 Å |
| c | 16.6462 ± 0.0011 Å |
| α | 89.972 ± 0.005° |
| β | 85.8 ± 0.005° |
| γ | 67.854 ± 0.005° |
| Cell volume | 2195.3 ± 0.3 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1273 |
| Residual factor for significantly intense reflections | 0.0682 |
| Weighted residual factors for significantly intense reflections | 0.1169 |
| Weighted residual factors for all reflections included in the refinement | 0.134 |
| 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. |
4125757.cif |
| 193133 | 2017-03-04 | cif/ Adding structures of 4125757 via cif-deposit CGI script. |
4125757.cif |
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Users of the data should acknowledge the original authors of the
structural data.