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Information card for entry 7201951
Preview
| Coordinates | 7201951.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H20 N4 O4 S2 |
|---|---|
| Calculated formula | C26 H20 N4 O4 S2 |
| SMILES | c1(c(cccc1)C(=O)O)SSc1c(cccc1)C(=O)O.c1c(/C=N/N=C/c2cnccc2)cccn1 |
| Title of publication | Co-crystallisation of 2,2′-dithiodibenzoic acid with the isomeric n-pyridinealdazines, n = 2, 3 and 4: supramolecular polymers and the influence of steric factors upon aggregation patterns |
| Authors of publication | Broker, Grant A.; Bettens, Ryan P. A.; Tiekink, Edward R. T. |
| Journal of publication | CrystEngComm |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 7 |
| Pages of publication | 879 |
| a | 12.115 ± 0.009 Å |
| b | 5.258 ± 0.004 Å |
| c | 18.704 ± 0.015 Å |
| α | 90° |
| β | 92.55 ± 0.02° |
| γ | 90° |
| Cell volume | 1190.3 ± 1.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.098 |
| Residual factor for significantly intense reflections | 0.088 |
| Weighted residual factors for significantly intense reflections | 0.169 |
| Weighted residual factors for all reflections included in the refinement | 0.174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.22 |
| Diffraction radiation wavelength | 0.7107 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. |
7201951.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7201951.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201951.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201951.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7201951.cif |
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