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Information card for entry 2243184
Preview
| Coordinates | 2243184.cif |
|---|---|
| Structure factors | 2243184.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4-Bis[5-(2-methoxyphenyl)-2<i>H</i>-tetrazol-2-yl]butane |
|---|---|
| Formula | C20 H22 N8 O2 |
| Calculated formula | C20 H22 N8 O2 |
| SMILES | O(c1c(c2nn(nn2)CCCCn2nc(c3ccccc3OC)nn2)cccc1)C |
| Title of publication | Crystal structure of 1,4-bis[5-(2-methoxyphenyl)-2<i>H</i>-tetrazol-2-yl]butane |
| Authors of publication | Byun, Young Min; Ume, Farwa; Ryu, Ji Yeon; Lee, Junseong; Park, Hyoung-Ryun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 12 |
| Pages of publication | 1844 - 1847 |
| a | 13.2904 ± 0.0002 Å |
| b | 10.2785 ± 0.0002 Å |
| c | 14.4968 ± 0.0003 Å |
| α | 90° |
| β | 100.254 ± 0.0009° |
| γ | 90° |
| Cell volume | 1948.71 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 4 |
| 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 | 0.0433 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225419 (current) | 2019-11-09 | cif/ hkl/ Adding structures of 2243184 via cif-deposit CGI script. |
2243184.cif 2243184.hkl |
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Users of the data should acknowledge the original authors of the
structural data.