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Information card for entry 2241307
Preview
| Coordinates | 2241307.cif |
|---|---|
| Structure factors | 2241307.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(1-Methyl-1<i>H</i>-imidazol-2-yl)-4-phenyl-1<i>H</i>-1,2,3-triazole dihydrate |
|---|---|
| Formula | C12 H15 N5 O2 |
| Calculated formula | C12 H15 N5 O2 |
| SMILES | n1(c(ncc1)n1nnc(c1)c1ccccc1)C.O.O |
| Title of publication | Crystal structure of 1-(1-methyl-1<i>H</i>-imidazol-2-yl)-4-phenyl-1<i>H</i>-1,2,3-triazole dihydrate |
| Authors of publication | Haslinger, Simone; Laus, Gerhard; Wurst, Klaus; Schottenberger, Herwig |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o945 - o946 |
| a | 18.8585 ± 0.0009 Å |
| b | 4.7884 ± 0.0002 Å |
| c | 14.4285 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1302.92 ± 0.1 Å3 |
| Cell temperature | 233 ± 2 K |
| Ambient diffraction temperature | 233 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0612 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.083 |
| Weighted residual factors for all reflections included in the refinement | 0.0877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241307.cif 2241307.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241307.cif 2241307.hkl |
| 170319 | 2015-11-15 | cif/ hkl/ Adding structures of 2241307 via cif-deposit CGI script. |
2241307.cif 2241307.hkl |
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Users of the data should acknowledge the original authors of the
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