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Information card for entry 1546670
Preview
| Coordinates | 1546670.cif |
|---|---|
| Structure factors | 1546670.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-[(1<i>H</i>-Imidazol-1-yl)methyl]-1-(4-nitrobenzyl)-1<i>H</i>-1,2,3-triazole |
|---|---|
| Formula | C13 H12 N6 O2 |
| Calculated formula | C13 H12 N6 O2 |
| SMILES | O=N(=O)c1ccc(cc1)Cn1nnc(c1)Cn1ccnc1 |
| Title of publication | 4-[(1<i>H</i>-Imidazol-1-yl)methyl]-1-(4-nitrobenzyl)-1<i>H</i>-1,2,3-triazole |
| Authors of publication | Sahbi, Azzeddine; Mague, Joel T.; Ben-Tama, Abdeslem; El Hadrami, El Mestafa; Gaamoussi, Issam; Ouzidan, Younes |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | x170515 |
| a | 20.333 ± 0.0004 Å |
| b | 14.2764 ± 0.0003 Å |
| c | 4.5089 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1308.85 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0329 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.0697 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546670.cif 1546670.hkl |
| 199264 | 2017-07-25 | cif/ hkl/ Adding structures of 1546670 via cif-deposit CGI script. |
1546670.cif 1546670.hkl |
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Users of the data should acknowledge the original authors of the
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