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Information card for entry 4123682
Preview
| Coordinates | 4123682.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound5 |
|---|---|
| Formula | C42 H62 Fe K N3 Si |
| Calculated formula | C42 H62 Fe K N3 Si |
| SMILES | [C]1N(C=CN1c1c(cccc1C(C)C)C(C)C)[c]12[c]3([cH]4[cH]5[cH]6[c]1(C(C)C)[Fe]23456N(c1c(cccc1C(C)C)C(C)C)[Si](C)(C)C)C(C)C.[K+] |
| 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 | 11.0373 ± 0.0005 Å |
| b | 23.9854 ± 0.0009 Å |
| c | 18.3141 ± 0.0008 Å |
| α | 90° |
| β | 102.689 ± 0.002° |
| γ | 90° |
| Cell volume | 4730 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.064 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1402 |
| Weighted residual factors for all reflections included in the refinement | 0.1461 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4123682.cif |
| 138252 | 2015-06-05 | cif/ Updating files of 4123681, 4123682, 4123683, 4123684 Original log message: Adding full bibliography for 4123681--4123684.cif. |
4123682.cif |
| 136804 | 2015-05-18 | cif/ Adding structures of 4123682 via cif-deposit CGI script. |
4123682.cif |
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Users of the data should acknowledge the original authors of the
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