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Information card for entry 4123912
Preview
| Coordinates | 4123912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C78 H81 B2 F24 Fe N P3 |
|---|---|
| Calculated formula | C78 H81 B2 F24 Fe N P3 |
| SMILES | [Fe]12([P](C(C)C)(c3c(B(c4c([P]2(C(C)C)C(C)C)cccc4)c2c([P]1(C(C)C)C(C)C)cccc2)cccc3)C(C)C)=NC12CC3CC(C2)CC(C1)C3.FC(F)(F)c1cc(cc(C(F)(F)F)c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(C(F)(F)F)cc(c1)C(F)(F)F |
| Title of publication | Characterization of an Fe≡N-NH2 Intermediate Relevant to Catalytic N2 Reduction to NH3. |
| Authors of publication | Anderson, John S.; Cutsail, 3rd, George E; Rittle, Jonathan; Connor, Bridget A.; Gunderson, William A.; Zhang, Limei; Hoffman, Brian M.; Peters, Jonas C. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 24 |
| Pages of publication | 7803 - 7809 |
| a | 14.2869 ± 0.0009 Å |
| b | 14.7963 ± 0.0009 Å |
| c | 19.1431 ± 0.0011 Å |
| α | 98.092 ± 0.002° |
| β | 109.786 ± 0.002° |
| γ | 91.271 ± 0.003° |
| Cell volume | 3759.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.1075 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1114 |
| Weighted residual factors for all reflections included in the refinement | 0.1334 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4123912.cif |
| 140028 | 2015-07-04 | cif/ Adding structures of 4123912 via cif-deposit CGI script. |
4123912.cif |
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Users of the data should acknowledge the original authors of the
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