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Information card for entry 2243391
Preview
| Coordinates | 2243391.cif |
|---|---|
| Structure factors | 2243391.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato]copper(II) 3,4-ethylenedioxythiophene trisolvate |
|---|---|
| Formula | C48 H20 Cu F20 O10 S3 |
| Calculated formula | C48 H20 Cu F20 O10 S3 |
| Title of publication | Co-crystal structure, Hirshfeld surface analysis and DFT studies of 3,4-ethylenedioxythiophene solvated bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato]copper(II) |
| Authors of publication | Habuka, Yusuke; Takeuchi, Emily Ami; Hori, Akiko |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| Pages of publication | 820 - 825 |
| a | 7.7343 ± 0.0003 Å |
| b | 46.8973 ± 0.0016 Å |
| c | 13.258 ± 0.0005 Å |
| α | 90° |
| β | 99.211 ± 0.001° |
| γ | 90° |
| Cell volume | 4746.9 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| 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 | 0.0537 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1028 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252094 (current) | 2020-05-16 | cif/ hkl/ Adding structures of 2243391 via cif-deposit CGI script. |
2243391.cif 2243391.hkl |
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