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Information card for entry 7059318
Preview
| Coordinates | 7059318.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H26 Cl2 N4 O5 Zn |
|---|---|
| Calculated formula | C31 H26 Cl2 N4 O5 Zn |
| SMILES | [Zn]12(Cl)([OH2])([n]3c4c5[n]1cccc5ccc4ccc3)[n]1c3c4[n]2cccc4ccc3ccc1.[Cl-].O.OC(=O)c1ccccc1.O |
| Title of publication | Unconventional DNA-relevant π-stacked hydrogen bonded arrays involving supramolecular guest benzoate dimers and cooperative anion‒π/π‒π/π‒anion contacts in coordination compounds of Co(ii) and Zn(ii) phenanthroline: experimental and theoretical studies |
| Authors of publication | Bhattacharyya, Manjit K.; Saha, Utpal; Dutta, Debajit; Frontera, Antonio; Verma, Akalesh K.; Sharma, Pranay; Das, Amal |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2020 |
| Journal volume | 44 |
| Journal issue | 11 |
| Pages of publication | 4504 - 4518 |
| a | 10.7414 ± 0.0009 Å |
| b | 12.6975 ± 0.0012 Å |
| c | 13.4453 ± 0.0009 Å |
| α | 115.264 ± 0.007° |
| β | 92.237 ± 0.006° |
| γ | 111.454 ± 0.008° |
| Cell volume | 1501.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0746 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.0907 |
| Weighted residual factors for all reflections included in the refinement | 0.1083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257889 (current) | 2020-10-06 | cif/ Updating files of 7059317, 7059318 Original log message: Adding full bibliography for 7059317--7059318.cif. |
7059318.cif |
| 250346 | 2020-04-05 | cif/ Updating files of 7059317, 7059318 Original log message: Adding full bibliography for 7059317--7059318.cif. |
7059318.cif |
| 248145 | 2020-02-14 | cif/ Adding structures of 7059317, 7059318 via cif-deposit CGI script. |
7059318.cif |
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