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Information card for entry 4127263
Preview
| Coordinates | 4127263.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C101 H138 B Fe N2 O6 P3 |
|---|---|
| Calculated formula | C101 H138 B Fe N2 O6 P3 |
| SMILES | [Fe]123([P](c4cc(c(OC)c(c4)C(C)C)C(C)C)(c4cc(c(OC)c(c4)C(C)C)C(C)C)c4c(cccc4)[B]3(c3ccccc3[P]2(c2cc(c(OC)c(c2)C(C)C)C(C)C)c2cc(c(OC)c(c2)C(C)C)C(C)C)c2c([P]1(c1cc(c(OC)c(c1)C(C)C)C(C)C)c1cc(c(OC)c(c1)C(C)C)C(C)C)cccc2)[N]#N.C(CC)CC |
| Title of publication | Characterization of the Earliest Intermediate of Fe-N<sub>2</sub> Protonation: CW and Pulse EPR Detection of an Fe-NNH Species and Its Evolution to Fe-NNH<sub>2</sub><sup/>. |
| Authors of publication | Nesbit, Mark A.; Oyala, Paul H.; Peters, Jonas C. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 20 |
| Pages of publication | 8116 - 8127 |
| a | 11.8779 ± 0.0008 Å |
| b | 14.7827 ± 0.0009 Å |
| c | 27.0968 ± 0.0017 Å |
| α | 86.055 ± 0.003° |
| β | 81.569 ± 0.003° |
| γ | 89.245 ± 0.003° |
| Cell volume | 4695.3 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.98 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 | 0.1263 |
| Residual factor for significantly intense reflections | 0.0695 |
| Weighted residual factors for significantly intense reflections | 0.1409 |
| Weighted residual factors for all reflections included in the refinement | 0.1623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4127263.cif |
| 223194 | 2019-11-04 | cif/ Updating files of 4127262, 4127263 Original log message: Adding full bibliography for 4127262--4127263.cif. |
4127263.cif |
| 215144 | 2019-05-15 | cif/ Adding structures of 4127262, 4127263 via cif-deposit CGI script. |
4127263.cif |
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