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Information card for entry 1545308
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| Coordinates | 1545308.cif |
|---|---|
| Structure factors | 1545308.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4-Bis(1<i>H</i>-1,2,4-triazol-1-yl)benzene |
|---|---|
| Formula | C10 H8 N6 |
| Calculated formula | C10 H8 N6 |
| SMILES | n1(ncnc1)c1ccc(n2ncnc2)cc1 |
| Title of publication | 1,4-Bis(1<i>H</i>-1,2,4-triazol-1-yl)benzene |
| Authors of publication | Du, Ran; Meng, Li; Lu, Li-Ping |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 2 |
| Pages of publication | x170272 |
| a | 3.8091 ± 0.0003 Å |
| b | 10.2616 ± 0.0009 Å |
| c | 11.9768 ± 0.0011 Å |
| α | 90° |
| β | 96.165 ± 0.003° |
| γ | 90° |
| Cell volume | 465.44 ± 0.07 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192435 (current) | 2017-02-22 | cif/ hkl/ Adding structures of 1545308 via cif-deposit CGI script. |
1545308.cif 1545308.hkl |
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Users of the data should acknowledge the original authors of the
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