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Information card for entry 2311637
Preview
| Coordinates | 2311637.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | '2-(1-(p-tolyl)-1H-1,2,3-triazol-4-yl)pyridine' |
|---|---|
| Formula | C14 H12 N4 |
| Calculated formula | C14 H12 N4 |
| SMILES | c1(ccc(cc1)C)n1cc(c2ccccn2)nn1 |
| Title of publication | Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine. |
| Authors of publication | Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | Pt 2 |
| Pages of publication | 379 - 389 |
| a | 5.7797 ± 0.0005 Å |
| b | 6.7414 ± 0.0004 Å |
| c | 15.0259 ± 0.0012 Å |
| α | 90° |
| β | 92.359 ± 0.004° |
| γ | 90° |
| Cell volume | 584.96 ± 0.08 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0716 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311637.cif |
| 246067 | 2019-12-26 | cif/ Adding structures of 2311634, 2311635, 2311636, 2311637, 2311638, 2311639, 2311640, 2311641 via cif-deposit CGI script. |
2311637.cif |
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Users of the data should acknowledge the original authors of the
structural data.