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Information card for entry 1573866
Preview
| Coordinates | 1573866.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 4-(4-<i>tert</i>-Butylbenzyl)-1-neopentyl-1,2,4-triazolium bromide |
|---|---|
| Formula | C18 H28 Br N3 |
| Calculated formula | C18 H28 Br N3 |
| Title of publication | 4-(4-tert-Butylbenzyl)-1-neopentyl-1,2,4-triazolium bromide |
| Authors of publication | Albert, Daniel R.; Gau, Michael; Rajaseelan, Edward |
| Journal of publication | IUCrData |
| Year of publication | 2025 |
| Journal volume | 10 |
| Journal issue | 2 |
| a | 14.9741 ± 0.0002 Å |
| b | 6.3842 ± 0.0001 Å |
| c | 10.0741 ± 0.0001 Å |
| α | 90° |
| β | 90.435 ± 0.001° |
| γ | 90° |
| Cell volume | 963.03 ± 0.02 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0454 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1354 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297642 (current) | 2025-02-08 | cif/ Adding structures of 1573866 via cif-deposit CGI script. |
1573866.cif |
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