Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4123684
Preview
| Coordinates | 4123684.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound1 |
|---|---|
| Formula | C42 H62 Fe N3 Si |
| Calculated formula | C42 H62 Fe N3 Si |
| SMILES | C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Fe]N(c1c(cccc1C(C)C)C(C)C)[Si](C)(C)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 | 13.5867 ± 0.001 Å |
| b | 18.2296 ± 0.0014 Å |
| c | 17.4115 ± 0.0012 Å |
| α | 90° |
| β | 93.663 ± 0.004° |
| γ | 90° |
| Cell volume | 4303.7 ± 0.5 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 | 0.0371 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0752 |
| Weighted residual factors for all reflections included in the refinement | 0.0783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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. |
4123684.cif |
| 138252 | 2015-06-05 | cif/ Updating files of 4123681, 4123682, 4123683, 4123684 Original log message: Adding full bibliography for 4123681--4123684.cif. |
4123684.cif |
| 136806 | 2015-05-18 | cif/ Adding structures of 4123684 via cif-deposit CGI script. |
4123684.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.