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Information card for entry 4120502
Preview
| Coordinates | 4120502.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C66 H71 B4 F16 Fe2 N13 O4 S2 |
|---|---|
| Calculated formula | C66 H71 B4 F16 Fe2 N13 O4 S2 |
| Title of publication | Dramatically Accelerated Selective Oxygen-Atom Transfer by a Nonheme Iron(IV)-Oxo Complex: Tuning of the First and Second Coordination Spheres. |
| Authors of publication | Widger, Leland R.; Davies, Casey G.; Yang, Tzuhsiung; Siegler, Maxime A.; Troeppner, Oliver; Jameson, Guy N. L.; Ivanović-Burmazović, Ivana; Goldberg, David P. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 7 |
| Pages of publication | 2699 - 2702 |
| a | 10.1678 ± 0.0003 Å |
| b | 11.9592 ± 0.0003 Å |
| c | 15.8456 ± 0.0003 Å |
| α | 92.0341 ± 0.0018° |
| β | 96.166 ± 0.002° |
| γ | 108.703 ± 0.002° |
| Cell volume | 1809.49 ± 0.08 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0543 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1232 |
| Weighted residual factors for all reflections included in the refinement | 0.1271 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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. |
4120502.cif |
| 178982 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/05. |
4120502.cif |
| 106532 | 2014-03-15 | cif/ Adding structures of 4120502 via cif-deposit CGI script. |
4120502.cif |
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Users of the data should acknowledge the original authors of the
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