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Information card for entry 1559068
Preview
| Coordinates | 1559068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | trans-Di(4-methylbenzenesulfonato)bis(1,3-diaminopropane)copper(II) |
|---|---|
| Formula | C20 H34 Cu N4 O6 S2 |
| Calculated formula | C20 Cu N4 O6 S2 |
| SMILES | S(=O)(=O)(c1ccc(cc1)C)[O-].C1CC[NH2][Cu]2([NH2]1)[NH2]CCC[NH2]2.S(=O)(=O)(c1ccc(cc1)C)[O-] |
| Title of publication | Syn versus Anti Conformation in Monodentately Coordinated Sulfonate Groups. Crystal Structure Determination and MMX Force-Field Calculations for trans-Di(4-methylbenzenesulfonato)bis(1,3-diaminopropane)copper(II), C20H34CuN4O6S2 |
| Authors of publication | Sundberg, Markku R.; Sillanpaa, Reijo |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1993 |
| Journal volume | 47 |
| Pages of publication | 1173 - 1178 |
| a | 25.282 ± 0.002 Å |
| b | 11.318 ± 0.002 Å |
| c | 8.765 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2508 ± 0.8 Å3 |
| Ambient diffraction temperature | 291 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256348 (current) | 2020-09-11 | cif/ Adding structures of 1559068 via cif-deposit CGI script. |
1559068.cif |
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