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Information card for entry 2240898
Preview
| Coordinates | 2240898.cif |
|---|---|
| Structure factors | 2240898.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(4-Fluorophenyl)-4-(4-methoxyphenyl)-1<i>H</i>-1,2,3-triazole |
|---|---|
| Formula | C15 H12 F N3 O |
| Calculated formula | C15 H12 F N3 O |
| SMILES | Fc1ccc(n2nnc(c2)c2ccc(OC)cc2)cc1 |
| Title of publication | Crystal structure of 1-(4-fluorophenyl)-4-(4-methoxyphenyl)-1<i>H</i>-1,2,3-triazole |
| Authors of publication | Kumar, Balbir; Bhardwaj, Madhvi; Paul, Satya; Kant, Rajni; Gupta, Vivek K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o534 - o535 |
| a | 5.6572 ± 0.0005 Å |
| b | 7.3692 ± 0.0008 Å |
| c | 15.5711 ± 0.0015 Å |
| α | 79.202 ± 0.009° |
| β | 81.159 ± 0.008° |
| γ | 89.442 ± 0.008° |
| Cell volume | 629.95 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0886 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.1509 |
| Weighted residual factors for all reflections included in the refinement | 0.1792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
2240898.cif 2240898.hkl |
| 181908 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240898.cif 2240898.hkl |
| 139974 | 2015-07-04 | cif/ hkl/ Adding structures of 2240898 via cif-deposit CGI script. |
2240898.cif 2240898.hkl |
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Users of the data should acknowledge the original authors of the
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