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Information card for entry 4517831
Preview
| Coordinates | 4517831.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | RJW_2_139 |
|---|---|
| Formula | C62 H82 Fe2 N2 O Si2 |
| Calculated formula | C62 H82 Fe2 N2 O Si2 |
| Title of publication | Bimetallic Mechanism for Alkyne Cyclotrimerization with a Two-Coordinate Fe Precatalyst |
| Authors of publication | Witzke, Ryan J.; Hait, Diptarka; Chakarawet, Khetpakorn; Head-Gordon, Martin; Tilley, T. Don |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Pages of publication | 7800 |
| a | 12.131 ± 0.0007 Å |
| b | 12.86 ± 0.0007 Å |
| c | 18.9741 ± 0.0011 Å |
| α | 89.775 ± 0.001° |
| β | 87.91 ± 0.001° |
| γ | 85.741 ± 0.001° |
| Cell volume | 2949.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.95 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253631 (current) | 2020-07-02 | cif/ Adding structures of 4517831 via cif-deposit CGI script. |
4517831.cif |
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