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Information card for entry 2012042
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| Coordinates | 2012042.cif |
|---|---|
| Structure factors | 2012042.hkl |
| Original IUCr paper | HTML |
| Chemical name | Potassium 4-(4-bis(hydroxyethyl)amino-phenylazo)benzoate dihydrate |
|---|---|
| Formula | C17 H22 K N3 O6 |
| Calculated formula | C17 H22 K N3 O6 |
| SMILES | [K+].N(CCO)(CCO)c1ccc(N=Nc2ccc(cc2)C(=O)[O-])cc1.O.O |
| Title of publication | Polynuclear coordination compounds of alkali metal ions with organic chromophores |
| Authors of publication | Centore, Roberto; Tuzi, Angela |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 6 |
| Pages of publication | 698 - 701 |
| a | 8.238 ± 0.008 Å |
| b | 7.498 ± 0.006 Å |
| c | 15.016 ± 0.008 Å |
| α | 90° |
| β | 92.81 ± 0.05° |
| γ | 90° |
| Cell volume | 926.4 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0626 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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