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Information card for entry 2202413
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| Coordinates | 2202413.cif |
|---|---|
| Structure factors | 2202413.hkl |
| Original IUCr paper | HTML |
| Formula | C14 H26 Cu O20 S2 |
|---|---|
| Calculated formula | C14 H26 Cu O20 S2 |
| SMILES | c1(cc(c(cc1)O)C(=O)O)S(=O)(=O)[O-].[OH2][Cu]([OH2])([OH2])([OH2])([OH2])[OH2].O.c1(cc(c(cc1)O)C(=O)O)S(=O)(=O)[O-].O |
| Title of publication | Hexaaquacopper(II) 3-carboxy-4-hydroxybenzenesulfonate dihydrate |
| Authors of publication | Jian-Fang Ma; Jin Yang; Jing-Fu Liu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 7 |
| Pages of publication | m485 - m486 |
| a | 7.0298 ± 0.0009 Å |
| b | 7.0749 ± 0.0015 Å |
| c | 13.288 ± 0.004 Å |
| α | 92.16 ± 0.02° |
| β | 90.259 ± 0.018° |
| γ | 112.236 ± 0.012° |
| Cell volume | 611.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0362 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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