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Information card for entry 1544697
Preview
| Coordinates | 1544697.cif |
|---|---|
| Structure factors | 1544697.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diisopropylammonium (3,6-dichlorobenzene-1,2-dithiolato)cuprato(III) tetrahydrofuran monosolvate |
|---|---|
| Formula | C22 H28 Cl4 Cu N O S4 |
| Calculated formula | C22 H28 Cl4 Cu N O S4 |
| SMILES | c12c(ccc(c1S[Cu]1(S2)Sc2c(ccc(c2S1)Cl)Cl)Cl)Cl.C1CCCO1.CC(C)[NH2+]C(C)C |
| Title of publication | Diisopropylammonium (3,6-dichlorobenzene-1,2-dithiolato)cuprato(III) tetrahydrofuran monosolvate |
| Authors of publication | Barrio, Jesús; Delgado, Esther; Hernández, Diego; Hernández, Elisa; Perles, Josefina; Zamora, Félix |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 11 |
| Pages of publication | x161883 |
| a | 17.6487 ± 0.0008 Å |
| b | 8.8259 ± 0.0003 Å |
| c | 18.973 ± 0.0008 Å |
| α | 90° |
| β | 93.616 ± 0.002° |
| γ | 90° |
| Cell volume | 2949.5 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0656 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0845 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188759 (current) | 2016-11-30 | cif/ hkl/ Adding structures of 1544697 via cif-deposit CGI script. |
1544697.cif 1544697.hkl |
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Users of the data should acknowledge the original authors of the
structural data.