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Information card for entry 1544027
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| Coordinates | 1544027.cif |
|---|---|
| Structure factors | 1544027.hkl |
| Original IUCr paper | HTML |
| Chemical name | bis(3-Chlorothiophene-2-carboxylic acid); 4,4'-bipyridine |
|---|---|
| Formula | C20 H14 Cl2 N2 O4 S2 |
| Calculated formula | C20 H14 Cl2 N2 O4 S2 |
| SMILES | Clc1c(scc1)C(=O)O.Clc1c(scc1)C(=O)O.n1ccc(cc1)c1ccncc1 |
| Title of publication | Supramolecular interactions in the 1:2 co-crystal of 4,4'-bipyridine and 3-chlorothiophene-2-carboxylic acid |
| Authors of publication | Prajina, Olakkandiyil; Thomas Muthiah, Packianathan; Geiger, David K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 10 |
| Pages of publication | 1362 - 1365 |
| a | 13.538 ± 0.004 Å |
| b | 5.123 ± 0.0018 Å |
| c | 30.167 ± 0.01 Å |
| α | 90° |
| β | 95.968 ± 0.009° |
| γ | 90° |
| Cell volume | 2080.9 ± 1.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0692 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.131 |
| Weighted residual factors for all reflections included in the refinement | 0.1358 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.194 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187992 (current) | 2016-11-06 | cif/ Updating files of 1544027 Original log message: Adding full bibliography for 1544027.cif. |
1544027.cif 1544027.hkl |
| 186175 | 2016-09-06 | cif/ hkl/ Adding structures of 1544027 via cif-deposit CGI script. |
1544027.cif 1544027.hkl |
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Users of the data should acknowledge the original authors of the
structural data.