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Information card for entry 4517830
Preview
| Coordinates | 4517830.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H88 Fe2 N2 Si2 |
|---|---|
| Calculated formula | C72 H88 Fe2 N2 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 | 14.1589 ± 0.0009 Å |
| b | 20.1568 ± 0.0013 Å |
| c | 10.773 ± 0.0006 Å |
| α | 90° |
| β | 96.224 ± 0.003° |
| γ | 90° |
| Cell volume | 3056.5 ± 0.3 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0912 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.164 |
| Weighted residual factors for all reflections included in the refinement | 0.1755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253630 (current) | 2020-07-02 | cif/ Adding structures of 4517830 via cif-deposit CGI script. |
4517830.cif |
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