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Information card for entry 7224591
Preview
| Coordinates | 7224591.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Cp3 |
|---|---|
| Formula | C62 H54 Cu2 I2 N8 O2 P2 S2 |
| Calculated formula | C62 H54 Cu2 I2 N8 O2 P2 S2 |
| SMILES | c1cc(cc[n]1[Cu]1([I][Cu]([I]1)([n]1ccc(cc1)/C=N/NC(=O)c1cccs1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)/C=N/NC(=O)c1cccs1.N#CC.N#CC |
| 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 | 8.6337 ± 0.0006 Å |
| b | 13.7145 ± 0.001 Å |
| c | 14.4014 ± 0.0012 Å |
| α | 70.112 ± 0.007° |
| β | 83.697 ± 0.006° |
| γ | 71.99 ± 0.006° |
| Cell volume | 1524.9 ± 0.2 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 | 0.0517 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| 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. |
7224591.cif |
| 178156 | 2016-03-12 | cif/ Adding structures of 7224588, 7224589, 7224590, 7224591, 7224592 via cif-deposit CGI script. |
7224591.cif |
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Users of the data should acknowledge the original authors of the
structural data.