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Information card for entry 7036834
Preview
| Coordinates | 7036834.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H68 Cl2 N12 O14 S4 Zn5 |
|---|---|
| Calculated formula | C52 H68 Cl2 N12 O14 S4 Zn5 |
| SMILES | [Zn](N=C=S)(N=C=S)(N=C=S)N=C=S.[Zn]1234[O]5[Zn]6([O]=C(O1)C)(OC(=[O]2)C)[N](=Cc1cc(Cl)cc(C=[N]3CC[N]24CCOCC2)c51)CC[N]16CCOCC1.[Zn]1234[O]5[Zn]6([O]=C(O1)C)(OC(=[O]2)C)[N](=Cc1cc(Cl)cc(C=[N]3CC[N]24CCOCC2)c51)CC[N]16CCOCC1 |
| Title of publication | Influence of para substituents in controlling photophysical behavior and different non-covalent weak interactions in zinc complexes of a phenol based "end-off" compartmental ligand. |
| Authors of publication | Chakraborty, Prateeti; Adhikary, Jaydeep; Samanta, Sugata; Majumder, Ishani; Massera, Chiara; Escudero, Daniel; Ghosh, Sanjib; Bauza, Antonio; Frontera, Antonio; Das, Debasis |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 46 |
| Pages of publication | 20032 - 20044 |
| a | 12.77 ± 0.001 Å |
| b | 17.504 ± 0.002 Å |
| c | 17.798 ± 0.002 Å |
| α | 64.249 ± 0.005° |
| β | 72.721 ± 0.001° |
| γ | 78.743 ± 0.002° |
| Cell volume | 3411.4 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1128 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1399 |
| Weighted residual factors for all reflections included in the refinement | 0.1609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 171111 (current) | 2015-12-09 | cif/ Updating files of 7036832, 7036833, 7036834 Original log message: Adding full bibliography for 7036832--7036834.cif. |
7036834.cif |
| 164965 | 2015-10-10 | cif/ Adding structures of 7036832, 7036833, 7036834 via cif-deposit CGI script. |
7036834.cif |
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