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Information card for entry 1544759
Preview
| Coordinates | 1544759.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound 2' |
|---|---|
| Chemical name | [SiP(NMe)3]FeN2 |
| Formula | C33 H45 Cl0 Fe N5 P3 Si |
| Calculated formula | C33 H45 Fe N5 P3 Si |
| SMILES | [Fe]123([P]4(CCN(CC4)C)c4c([Si]3(c3c([P]52CCN(CC5)C)cccc3)c2c([P]31CCN(CC3)C)cccc2)cccc4)[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 | 10.6457 ± 0.0005 Å |
| b | 19.2443 ± 0.0009 Å |
| c | 16.2208 ± 0.0008 Å |
| α | 90° |
| β | 91.27 ± 0.003° |
| γ | 90° |
| Cell volume | 3322.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0501 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1121 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196367 (current) | 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. |
1544759.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. |
1544759.cif |
| 189012 | 2016-12-09 | cif/ Adding structures of 1544751, 1544752, 1544753, 1544754, 1544755, 1544756, 1544757, 1544758, 1544759, 1544760 via cif-deposit CGI script. |
1544759.cif |
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Users of the data should acknowledge the original authors of the
structural data.