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Information card for entry 2240698
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| Coordinates | 2240698.cif |
|---|---|
| Structure factors | 2240698.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-Benzyl-4-phenyl-1,2,4-triazol-1-ium bromide monohydrate |
|---|---|
| Formula | C15 H16 Br N3 O |
| Calculated formula | C15 H16 Br N3 O |
| SMILES | [Br-].O.n1(c[n+](nc1)Cc1ccccc1)c1ccccc1 |
| Title of publication | Crystal structures of five 1-alkyl-4-aryl-1,2,4-triazol-1-ium halide salts |
| Authors of publication | Guino-o, Marites A.; Talbot, Meghan O.; Slitts, Michael M.; Pham, Theresa N.; Audi, Maya C.; Janzen, Daron E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | 628 - 635 |
| a | 24.783 ± 0.006 Å |
| b | 8.996 ± 0.002 Å |
| c | 13.089 ± 0.003 Å |
| α | 90° |
| β | 100.068 ± 0.007° |
| γ | 90° |
| Cell volume | 2873.2 ± 1.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0577 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.0916 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240698.cif 2240698.hkl |
| 136635 | 2015-05-16 | cif/ hkl/ Adding structures of 2240694, 2240695, 2240696, 2240697, 2240698 via cif-deposit CGI script. |
2240698.cif 2240698.hkl |
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Users of the data should acknowledge the original authors of the
structural data.