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Information card for entry 7712249
Preview
| Coordinates | 7712249.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40.5 H48.5 Cl N3 Ni O0.25 |
|---|---|
| Calculated formula | C39 H46 Cl N3 Ni |
| Title of publication | Investigating the Mechanism of Ni-Mediated Trifluoromethylthiolation of Aryl Halides using AgSCF3 |
| Authors of publication | Chiu, Weiling; Nadeau, Ben E.; Patrick, Brian O.; Love, Jennifer |
| Journal of publication | Dalton Transactions |
| Year of publication | 2023 |
| a | 23.733 ± 0.0014 Å |
| b | 23.733 ± 0.0014 Å |
| c | 10.7187 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5228.5 ± 0.6 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 170 |
| Hermann-Mauguin space group symbol | P 65 |
| Hall space group symbol | P 65 |
| Residual factor for all reflections | 0.0274 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0578 |
| Weighted residual factors for all reflections included in the refinement | 0.0593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280716 (current) | 2023-02-01 | cif/ Adding structures of 7712236, 7712237, 7712238, 7712239, 7712240, 7712241, 7712242, 7712243, 7712244, 7712245, 7712246, 7712247, 7712248, 7712249 via cif-deposit CGI script. |
7712249.cif |
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Users of the data should acknowledge the original authors of the
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