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Information card for entry 4517832
Preview
| Coordinates | 4517832.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H36 Fe N Si |
|---|---|
| Calculated formula | C21 H36 Fe N Si |
| 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 | 22.1414 ± 0.0016 Å |
| b | 11.2865 ± 0.0009 Å |
| c | 17.5402 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4383.3 ± 0.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.1522 |
| Residual factor for significantly intense reflections | 0.1452 |
| Weighted residual factors for significantly intense reflections | 0.3275 |
| Weighted residual factors for all reflections included in the refinement | 0.3304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.294 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517832.cif |
| 253632 | 2020-07-02 | cif/ Adding structures of 4517832 via cif-deposit CGI script. |
4517832.cif |
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Users of the data should acknowledge the original authors of the
structural data.