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Information card for entry 7231311
Preview
| Coordinates | 7231311.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H14.5 F3 N3 O0.25 |
|---|---|
| Calculated formula | C16 H14.5 F3 N3 O0.25 |
| Title of publication | Thermal azide‒alkene cycloaddition reactions: straightforward multi-gram access to Δ2-1,2,3-triazolines in deep eutectic solvents |
| Authors of publication | Sebest, Filip; Casarrubios, Luis; Rzepa, Henry S.; White, Andrew J. P.; Díez-González, Silvia |
| Journal of publication | Green Chemistry |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 17 |
| Pages of publication | 4023 |
| a | 5.6803 ± 0.0005 Å |
| b | 22.15 ± 0.002 Å |
| c | 23.2022 ± 0.0016 Å |
| α | 90° |
| β | 90.281 ± 0.007° |
| γ | 90° |
| Cell volume | 2919.2 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1511 |
| Residual factor for significantly intense reflections | 0.0915 |
| Weighted residual factors for significantly intense reflections | 0.2392 |
| Weighted residual factors for all reflections included in the refinement | 0.2987 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 230095 (current) | 2019-11-17 | cif/ Updating files of 7231311, 7231312, 7231313, 7231314, 7231315, 7231316 Original log message: Adding full bibliography for 7231311--7231316.cif. |
7231311.cif |
| 209464 | 2018-08-08 | cif/ Adding structures of 7231311, 7231312, 7231313, 7231314, 7231315, 7231316 via cif-deposit CGI script. |
7231311.cif |
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Users of the data should acknowledge the original authors of the
structural data.