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Information card for entry 2200519
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| Coordinates | 2200519.cif |
|---|---|
| Structure factors | 2200519.hkl |
| Original IUCr paper | HTML |
| Formula | C12 H11 N3 O7 |
|---|---|
| Calculated formula | C12 H11 N3 O7 |
| SMILES | c1(ccc(cc1N(=O)=O)N(=O)=O)O.O=n1ccc(OC)cc1 |
| Title of publication | 1:1 Complex of 2,4-dinitrophenol and 4-methoxypyridine <i>N</i>-oxide hydrate |
| Authors of publication | Moreno-Fuquen, Rodolfo; Cano, Felix; Martinez-Ripoll, Martin; Montaño, Angela; Zukerman-Schpector, Julio |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 8 |
| Pages of publication | o712 - o714 |
| a | 6.7683 ± 0.0005 Å |
| b | 7.4976 ± 0.0007 Å |
| c | 14.4864 ± 0.0002 Å |
| α | 87.92 ± 0.01° |
| β | 90.77 ± 0.01° |
| γ | 114.18 ± 0.01° |
| Cell volume | 670.19 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for all reflections included in the refinement | 0.132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
structural data.