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Information card for entry 4123681
Preview
| Coordinates | 4123681.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound6 |
|---|---|
| Formula | C51 H71 Fe N4 Si |
| Calculated formula | C51 H71 Fe N4 Si |
| SMILES | c1(c(cccc1C(C)C)C(C)C)N([Si](C)(C)C)[Fe](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C#[N]c1c(cccc1C)C |
| Title of publication | Synthesis, characterization, and alkyne trimerization catalysis of a heteroleptic two-coordinate fe(i) complex. |
| Authors of publication | Lipschutz, Michael I.; Chantarojsiri, Teera; Dong, Yuyang; Tilley, T. Don |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 19 |
| Pages of publication | 6366 - 6372 |
| a | 12.151 ± 0.0006 Å |
| b | 21.9509 ± 0.0011 Å |
| c | 17.7959 ± 0.0009 Å |
| α | 90° |
| β | 95.241 ± 0.003° |
| γ | 90° |
| Cell volume | 4726.8 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0349 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.0854 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.89 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4123681.cif |
| 138252 | 2015-06-05 | cif/ Updating files of 4123681, 4123682, 4123683, 4123684 Original log message: Adding full bibliography for 4123681--4123684.cif. |
4123681.cif |
| 136803 | 2015-05-18 | cif/ Adding structures of 4123681 via cif-deposit CGI script. |
4123681.cif |
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