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Information card for entry 2205080
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| Coordinates | 2205080.cif |
|---|---|
| Structure factors | 2205080.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4-Bis(1-phenyl-1H-tetrazol-5-ylsulfanyl)butane |
|---|---|
| Formula | C18 H18 N8 S2 |
| Calculated formula | C18 H18 N8 S2 |
| SMILES | S(c1n(nnn1)c1ccccc1)CCCCSc1nnnn1c1ccccc1 |
| Title of publication | 1,4-Bis(1-phenyl-1<i>H</i>-tetrazol-5-ylsulfanyl)butane |
| Authors of publication | Wang, Wei; Liu, Hui-Min; Zhang, Wen-Qin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 2 |
| Pages of publication | o206 - o207 |
| a | 9.463 ± 0.0017 Å |
| b | 12.879 ± 0.002 Å |
| c | 16.44 ± 0.003 Å |
| α | 90° |
| β | 105.802 ± 0.003° |
| γ | 90° |
| Cell volume | 1927.9 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0575 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.1086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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