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Information card for entry 2241939
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| Coordinates | 2241939.cif |
|---|---|
| Structure factors | 2241939.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-(<i>n</i>-Pentyloxy)benzoic acid‒(<i>E</i>)-1,2-bis(pyridin-4-yl)ethene (2/1) |
|---|---|
| Formula | C36 H42 N2 O6 |
| Calculated formula | C36 H42 N2 O6 |
| SMILES | c1(ccc(cc1)OCCCCC)C(=O)O.n1ccc(cc1)/C=C/c1ccncc1.c1(ccc(cc1)OCCCCC)C(=O)O |
| Title of publication | Crystal structures of hydrogen-bonded co-crystals as liquid crystal precursors: 4-(<i>n</i>-pentyloxy)benzoic acid‒(<i>E</i>)-1,2-bis(pyridin-4-yl)ethene (2/1) and 4-(<i>n</i>-hexyloxy)benzoic acid‒(<i>E</i>)-1,2-bis(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 | 12 |
| Pages of publication | 1771 - 1775 |
| a | 7.406 ± 0.004 Å |
| b | 9.042 ± 0.004 Å |
| c | 11.719 ± 0.005 Å |
| α | 80.42 ± 0.017° |
| β | 81.03 ± 0.02° |
| γ | 87.66 ± 0.03° |
| Cell volume | 764.3 ± 0.6 Å3 |
| Cell temperature | 93 ± 1 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188334 (current) | 2016-11-09 | cif/ hkl/ Adding structures of 2241939, 2241940 via cif-deposit CGI script. |
2241939.cif 2241939.hkl |
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