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Information card for entry 2200447
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| Coordinates | 2200447.cif |
|---|---|
| Structure factors | 2200447.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,1'-(phalolyl)bis(benzotriazole) |
|---|---|
| Formula | C20 H12 N6 O2 |
| Calculated formula | C20 H12 N6 O2 |
| SMILES | O=C(n1nnc2ccccc12)c1c(cccc1)C(=O)n1nnc2ccccc12 |
| Title of publication | A phthaloyl-linked benzotriazole corrosion inhibitor: 1,1'-(phthaloyl)bis(benzotriazole) |
| Authors of publication | Graham Smith; Steven E. Bottle; Damien A. Reid; D. Paul Schweinsberg; Raymond C. Bott |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 8 |
| Pages of publication | o695 - o696 |
| a | 10.744 ± 0.005 Å |
| b | 22.193 ± 0.004 Å |
| c | 7.079 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1687.9 ± 1.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.153 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for all reflections included in the refinement | 0.138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.89 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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