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Information card for entry 2238810
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| Coordinates | 2238810.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1<i>H</i>-Benzotriazole–4-hydroxybenzoic acid (1/1) |
|---|---|
| Formula | C13 H11 N3 O3 |
| Calculated formula | C13 H11 N3 O3 |
| SMILES | C(=O)(c1ccc(cc1)O)O.n1nc2c(cccc2)[nH]1 |
| Title of publication | 1<i>H</i>-Benzotriazole–4-hydroxybenzoic acid (1/1) |
| Authors of publication | Thirunavukkarasu, A.; Silambarasan, A.; Chakkaravarthi, G.; Mohankumar, R.; Umarani, P. R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1605 |
| a | 17.3634 ± 0.0013 Å |
| b | 11.4669 ± 0.0009 Å |
| c | 6.0818 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1210.91 ± 0.15 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0374 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.07 |
| Weighted residual factors for all reflections included in the refinement | 0.074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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