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Information card for entry 2007277
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| Coordinates | 2007277.cif |
|---|---|
| Structure factors | 2007277.hkl |
| Original IUCr paper | HTML |
| Chemical name | Potassium 3-formyl-2,4-dinitrophenolate dihydrate |
|---|---|
| Formula | C7 H7 K N2 O8 |
| Calculated formula | C7 H7 K N2 O8 |
| SMILES | c1(c(c(c(cc1)N(=O)=O)C=O)N(=O)=O)[O-].[K+].O.O |
| Title of publication | Potassium 3-Formyl-2,4-dinitrophenolate Dihydrate |
| Authors of publication | Paixão, J. A.; Matos Beja, A.; Ramos Silva, M.; Alte da Veiga, L.; Gonsalves, A. M. D'A. Rocha; Serra, A.C. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 5 |
| Pages of publication | 618 - 621 |
| a | 7.2897 ± 0.0005 Å |
| b | 19.692 ± 0.003 Å |
| c | 7.523 ± 0.002 Å |
| α | 90° |
| β | 92.18 ± 0.02° |
| γ | 90° |
| Cell volume | 1079.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0521 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0889 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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