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Information card for entry 1544754
Preview
| Coordinates | 1544754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound 6' |
|---|---|
| Chemical name | {[SiP(NMe)3]FeN2}{Na(THF)3} |
| Formula | C45 H69 Fe N5 Na O3 P3 Si |
| Calculated formula | C45 H69 Fe N5 Na O3 P3 Si |
| SMILES | [Fe]1234[P]5(c6c([Si]3(c3c([P]72CC[N]([Na]([N]#[N]4)([O]2CCCC2)([O]2CCCC2)[O]2CCCC2)(CC7)C)cccc3)c2c([P]31CCN(CC3)C)cccc2)cccc6)CCN(CC5)C |
| 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 | 16.278 ± 0.003 Å |
| b | 12.177 ± 0.002 Å |
| c | 24.314 ± 0.004 Å |
| α | 90° |
| β | 90.733 ± 0.005° |
| γ | 90° |
| Cell volume | 4819.1 ± 1.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0996 |
| Residual factor for significantly intense reflections | 0.0879 |
| Weighted residual factors for significantly intense reflections | 0.2229 |
| Weighted residual factors for all reflections included in the refinement | 0.2294 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.173 |
| 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. |
1544754.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. |
1544754.cif |
| 189012 | 2016-12-09 | cif/ Adding structures of 1544751, 1544752, 1544753, 1544754, 1544755, 1544756, 1544757, 1544758, 1544759, 1544760 via cif-deposit CGI script. |
1544754.cif |
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Users of the data should acknowledge the original authors of the
structural data.