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Information card for entry 1544755
Preview
| Coordinates | 1544755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [SiP(iPr)2P(NMe)]Fe(N2)(H) |
|---|---|
| Formula | C35 H53 Fe N3 P3 Si |
| Calculated formula | C35 H52 Fe N3 P3 Si |
| SMILES | [FeH]123([P](c4c([Si]3(c3c([P]2(C(C)C)C(C)C)cccc3)c2c([P]31CCN(C)CC3)cccc2)cccc4)(C(C)C)C(C)C)[N]#N |
| 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 | 10.4778 ± 0.001 Å |
| b | 17.2329 ± 0.0017 Å |
| c | 20.001 ± 0.002 Å |
| α | 92.885 ± 0.004° |
| β | 96.497 ± 0.003° |
| γ | 98.431 ± 0.003° |
| Cell volume | 3541.2 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0832 |
| Weighted residual factors for all reflections included in the refinement | 0.0883 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217633 (current) | 2019-08-21 | cif/1: Fixing Z values and formulae |
1544755.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. |
1544755.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. |
1544755.cif |
| 189012 | 2016-12-09 | cif/ Adding structures of 1544751, 1544752, 1544753, 1544754, 1544755, 1544756, 1544757, 1544758, 1544759, 1544760 via cif-deposit CGI script. |
1544755.cif |
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Users of the data should acknowledge the original authors of the
structural data.