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Information card for entry 1544753
Preview
| Coordinates | 1544753.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Compound 3 |
|---|---|
| Chemical name | {[SiP(iPr)2P(NMe)]FeNH3}{BArF4} |
| Formula | C69 H71 B F24 Fe N2 O0.5 P3 Si |
| Calculated formula | C69 H71 B F24 Fe N2 O0.5 P3 Si |
| SMILES | [Fe]123([P](c4c([Si]3(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]32CCN(C)CC3)cccc1)cccc4)(C(C)C)C(C)C)[NH3].FC(F)(F)c1cc(cc(c1)[B-](c1cc(C(F)(F)F)cc(c1)C(F)(F)F)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F.O(CC)CC |
| Title of publication | Exploring secondary-sphere interactions in Fe-N x H y complexes relevant to N2 fixation. |
| Authors of publication | Creutz, Sidney E.; Peters, Jonas C. |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 2321 - 2328 |
| a | 13.2134 ± 0.0006 Å |
| b | 16.5453 ± 0.0008 Å |
| c | 19.1158 ± 0.0009 Å |
| α | 107.944 ± 0.003° |
| β | 103.367 ± 0.003° |
| γ | 104.913 ± 0.003° |
| Cell volume | 3616.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1025 |
| Residual factor for significantly intense reflections | 0.069 |
| Weighted residual factors for significantly intense reflections | 0.1612 |
| Weighted residual factors for all reflections included in the refinement | 0.1811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1544753.cif |
| 196367 | 2017-05-06 | cif/ Updating files of 1544751, 1544752, 1544753, 1544754, 1544755, 1544756, 1544757, 1544758, 1544759, 1544760 Original log message: Adding full bibliography for 1544751--1544760.cif. |
1544753.cif |
| 193745 | 2017-03-05 | cif/ Updating files of 1544751, 1544752, 1544753, 1544754, 1544755, 1544756, 1544757, 1544758, 1544759, 1544760 Original log message: Adding full bibliography for 1544751--1544760.cif. |
1544753.cif |
| 189012 | 2016-12-09 | cif/ Adding structures of 1544751, 1544752, 1544753, 1544754, 1544755, 1544756, 1544757, 1544758, 1544759, 1544760 via cif-deposit CGI script. |
1544753.cif |
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Users of the data should acknowledge the original authors of the
structural data.