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Information card for entry 7226207
Preview
| Coordinates | 7226207.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C1N |
|---|---|
| Formula | C30 H24 Cu N4 O P S2 |
| Calculated formula | C30 H24 Cu N4 O P S2 |
| SMILES | [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)(N=C=S)[n]2ccccc2C=[N]1NC(=O)c1sccc1 |
| Title of publication | Investigation of structure-directing interactions within copper(i)thiocyanate complexes through X-ray analyses and non-covalent interaction (NCI) theoretical approach |
| Authors of publication | Gholivand, Khodayar; Farshadfar, Kaveh; Roe, S. Mark; Hosseini, Mahdieh; Gholami, Akram |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 37 |
| Pages of publication | 7104 |
| a | 9.8334 ± 0.0005 Å |
| b | 10.2673 ± 0.0006 Å |
| c | 15.0986 ± 0.0009 Å |
| α | 87.742 ± 0.005° |
| β | 89.51 ± 0.004° |
| γ | 66.545 ± 0.005° |
| Cell volume | 1397.31 ± 0.15 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.075 |
| Weighted residual factors for all reflections included in the refinement | 0.0778 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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 |
|---|---|---|---|
| 187044 (current) | 2016-10-08 | cif/ Updating files of 7226207, 7226208, 7226209, 7226210 Original log message: Adding full bibliography for 7226207--7226210.cif. |
7226207.cif |
| 185737 | 2016-08-11 | cif/ Adding structures of 7226207, 7226208, 7226209, 7226210 via cif-deposit CGI script. |
7226207.cif |
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Users of the data should acknowledge the original authors of the
structural data.