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Information card for entry 7209164
Preview
| Coordinates | 7209164.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H11 F N4 S |
|---|---|
| Calculated formula | C12 H11 F N4 S |
| SMILES | S=C(NNc1ncccc1)Nc1ccc(F)cc1 |
| Title of publication | Hydrogen bonding interactions and supramolecular networks of pyridine-aryl based thiosemicarbazides and their Zn(ii) complexes |
| Authors of publication | Pandurangan, Komala; Kitchen, Jonathan A.; McCabe, Thomas; Gunnlaugsson, Thorfinnur |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 7 |
| Pages of publication | 1421 |
| a | 9.928 ± 0.002 Å |
| b | 11.123 ± 0.002 Å |
| c | 12.86 ± 0.003 Å |
| α | 74.09 ± 0.03° |
| β | 89.89 ± 0.03° |
| γ | 65.9 ± 0.03° |
| Cell volume | 1236.8 ± 0.6 Å3 |
| Cell temperature | 108 ± 2 K |
| Ambient diffraction temperature | 108 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0459 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.0937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7209164.cif |
| 180422 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/91. |
7209164.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7209164.cif |
| 73605 | 2013-02-20 | cif/ Adding structures of 7209162, 7209163, 7209164, 7209165, 7209166, 7209167 via cif-deposit CGI script. |
7209164.cif |
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Users of the data should acknowledge the original authors of the
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