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Information card for entry 2241908
Preview
| Coordinates | 2241908.cif |
|---|---|
| Structure factors | 2241908.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-<i>n</i>-Propoxybenzoic acid–(<i>E</i>)-1,2-di(pyridin-4-yl)ethene (2/1) |
|---|---|
| Formula | C32 H34 N2 O6 |
| Calculated formula | C32 H34 N2 O6 |
| SMILES | OC(=O)c1ccc(OCCC)cc1.OC(=O)c1ccc(OCCC)cc1.n1ccc(cc1)/C=C/c1ccncc1 |
| Title of publication | Crystal structures of four co-crystals of (<i>E</i>)-1,2-di(pyridin-4-yl)ethene with 4-alkoxybenzoic acids: 4-methoxybenzoic acid–(<i>E</i>)-1,2-di(pyridin-4-yl)ethene (2/1), 4-ethoxybenzoic acid–(<i>E</i>)-1,2-di(pyridin-4-yl)ethene (2/1), 4-<i>n</i>-propoxybenzoic acid–(<i>E</i>)-1,2-di(pyridin-4-yl)ethene (2/1) and 4-<i>n</i>-butoxybenzoic acid–(<i>E</i>)-1,2-di(pyridin-4-yl)ethene (2/1) |
| Authors of publication | Tabuchi, Yohei; Gotoh, Kazuma; Ishida, Hiroyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 1666 - 1671 |
| a | 11.1192 ± 0.0018 Å |
| b | 10.8289 ± 0.0013 Å |
| c | 23.02 ± 0.003 Å |
| α | 90° |
| β | 93.517 ± 0.008° |
| γ | 90° |
| Cell volume | 2766.6 ± 0.7 Å3 |
| Cell temperature | 93 ± 1 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.033 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.0795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241908.cif 2241908.hkl |
| 187659 | 2016-10-29 | cif/ hkl/ Adding structures of 2241906, 2241907, 2241908, 2241909 via cif-deposit CGI script. |
2241908.cif 2241908.hkl |
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