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Information card for entry 8105801
Preview
| Coordinates | 8105801.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H19 N3 |
|---|---|
| Calculated formula | C14 H19 N3 |
| SMILES | c1(c(cccc1C)C)n1cc(C(C)(C)C)nn1 |
| Title of publication | Crystal structure of 4-tert-butyl-1-(2,6-dimethylphenyl)-1H-1,2,3-triazole, C14H19N3 |
| Authors of publication | Yerima, Iliya B.; Zamisa, Sizwe J.; Bala, Muhammad D. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 4 |
| Pages of publication | 625 - 627 |
| a | 22.2821 ± 0.0008 Å |
| b | 10.8464 ± 0.0004 Å |
| c | 10.8509 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2622.45 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 3 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0331 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0865 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278002 (current) | 2022-09-20 | cif/ Adding structures of 8105801 via cif-deposit CGI script. |
8105801.cif |
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