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Information card for entry 7224590
Preview
| Coordinates | 7224590.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | CuCl 556 |
|---|---|
| Formula | C58 H48 Cl2 Cu2 N6 O2 P2 S2 |
| Calculated formula | C58 H48 Cl2 Cu2 N6 O2 P2 S2 |
| SMILES | c1ccc(c[n]1[Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[Cl][Cu]([n]2cccc(c2)/C=N/NC(=O)c2cccs2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[Cl]1)/C=N/NC(=O)c1cccs1 |
| Title of publication | Structural and photophysical characterization of mono- and binuclear Cu(i) complexes based on carbohydrazones: a combined experimental and computational study |
| Authors of publication | Gholivand, Khodayar; Farshadfer, Kaveh; Roe, S. Mark; Gholami, Akram; Esrafili, Mehdi D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 16 |
| Pages of publication | 2873 |
| a | 8.6008 ± 0.0002 Å |
| b | 11.9216 ± 0.0004 Å |
| c | 13.5031 ± 0.0004 Å |
| α | 98.28 ± 0.003° |
| β | 90.093 ± 0.002° |
| γ | 94.468 ± 0.002° |
| Cell volume | 1365.83 ± 0.07 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.032 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0731 |
| Weighted residual factors for all reflections included in the refinement | 0.0758 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182656 (current) | 2016-05-06 | cif/ Updating files of 7224588, 7224589, 7224590, 7224591, 7224592 Original log message: Adding full bibliography for 7224588--7224592.cif. |
7224590.cif |
| 178156 | 2016-03-12 | cif/ Adding structures of 7224588, 7224589, 7224590, 7224591, 7224592 via cif-deposit CGI script. |
7224590.cif |
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Users of the data should acknowledge the original authors of the
structural data.