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Information card for entry 2206912
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| Coordinates | 2206912.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (2-Benzotriazol-1-ylethyl)[2-(benzotriazol-2-yl)ethyl]amine |
|---|---|
| Formula | C16 H17 N7 |
| Calculated formula | C16 H17 N7 |
| SMILES | c12ccccc1nnn2CCNCCn1nc2ccccc2n1 |
| Title of publication | [2-(Benzotriazol-1-yl)ethyl][2-(benzotriazol-2-yl)ethyl]amine |
| Authors of publication | Zhang, Yong; Liao, Zhan-Ru; Li, Dong-Fen; Meng, Xiang-Gao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 10 |
| Pages of publication | o3396 - o3397 |
| a | 6.218 ± 0.0016 Å |
| b | 24.893 ± 0.006 Å |
| c | 10.02 ± 0.003 Å |
| α | 90° |
| β | 100.65 ± 0.004° |
| γ | 90° |
| Cell volume | 1524.2 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0708 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.157 |
| Weighted residual factors for all reflections included in the refinement | 0.167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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