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Information card for entry 7048674
Preview
| Coordinates | 7048674.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H8 F5 N3 O2 |
|---|---|
| Calculated formula | C12 H8 F5 N3 O2 |
| Title of publication | Facile synthesis of 1,5-disubstituted 1,2,3-triazoles by the regiospecific alkylation of a ruthenium triazolato complex. |
| Authors of publication | Chang, Chao-Wan; Lee, Gene-Hsiang |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2019 |
| Journal volume | 48 |
| Journal issue | 6 |
| Pages of publication | 2028 - 2037 |
| a | 6.7135 ± 0.0002 Å |
| b | 7.351 ± 0.0002 Å |
| c | 13.5057 ± 0.0004 Å |
| α | 76.5719 ± 0.0011° |
| β | 79.4401 ± 0.0011° |
| γ | 77.8505 ± 0.0011° |
| Cell volume | 627.42 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0921 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7048674.cif |
| 224153 | 2019-11-07 | cif/ Updating files of 7048674, 7048675, 7048676 Original log message: Adding full bibliography for 7048674--7048676.cif. |
7048674.cif |
| 213217 | 2019-01-19 | cif/ Adding structures of 7048674, 7048675, 7048676 via cif-deposit CGI script. |
7048674.cif |
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Users of the data should acknowledge the original authors of the
structural data.