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Information card for entry 1543446
Preview
| Coordinates | 1543446.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | mini-14047 |
|---|---|
| Formula | C60 H64 Fe2 N4 |
| Calculated formula | C60 H64 Fe2 N4 |
| SMILES | [Fe]123([N](c4c(cccc4C)C)=C(C)C(=C(N1c1c(C)cccc1C)C)C)[C]1[Fe]4([N](c5c(cccc5C)C)=C(C)C(=C(N4c4c(cccc4C)C)C)C)([C]#1c1ccccc1)[C]2#[C]3c1ccccc1 |
| Title of publication | Stepwise N–H bond formation from N2-derived iron nitride, imide and amide intermediates to ammonia |
| Authors of publication | MacLeod, K. Cory; McWilliams, Sean F.; Mercado, Brandon Q.; Holland, Patrick L. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 9 |
| Pages of publication | 5736 |
| a | 10.8292 ± 0.0017 Å |
| b | 12.1016 ± 0.0019 Å |
| c | 12.4355 ± 0.0019 Å |
| α | 104.019 ± 0.007° |
| β | 113.332 ± 0.008° |
| γ | 108.094 ± 0.008° |
| Cell volume | 1291.9 ± 0.4 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.094 |
| Residual factor for significantly intense reflections | 0.0734 |
| Weighted residual factors for significantly intense reflections | 0.168 |
| Weighted residual factors for all reflections included in the refinement | 0.1794 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.171 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543446.cif |
| 186326 | 2016-09-10 | cif/ Updating files of 1543441, 1543442, 1543443, 1543444, 1543445, 1543446, 1543447 Original log message: Adding full bibliography for 1543441--1543447.cif. |
1543446.cif |
| 183502 | 2016-06-16 | cif/ Adding structures of 1543441, 1543442, 1543443, 1543444, 1543445, 1543446, 1543447 via cif-deposit CGI script. |
1543446.cif |
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Users of the data should acknowledge the original authors of the
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