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Information card for entry 1544027
Preview
Coordinates | 1544027.cif |
---|---|
Structure factors | 1544027.hkl |
Original IUCr paper | HTML |
Chemical name | bis(3-Chlorothiophene-2-carboxylic acid); 4,4'-bipyridine |
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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.