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Information card for entry 2241237
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| Coordinates | 2241237.cif |
|---|---|
| Structure factors | 2241237.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-Ethoxybenzoic acid‒1,2-bis(pyridin-4-yl)ethane (2/1) |
|---|---|
| Formula | C30 H32 N2 O6 |
| Calculated formula | C30 H32 N2 O6 |
| SMILES | C(=O)(O)c1ccc(cc1)OCC.n1ccc(cc1)CCc1ccncc1.c1(ccc(cc1)OCC)C(=O)O |
| Title of publication | Crystal structures of three co-crystals of 1,2-bis(pyridin-4-yl)ethane with 4-alkoxybenzoic acids: 4-ethoxybenzoic acid‒1,2-bis(pyridin-4-yl)ethane (2/1), 4-<i>n</i>-propoxybenzoic acid‒1,2-bis(pyridin-4-yl)ethane (2/1) and 4-<i>n</i>-butoxybenzoic acid‒1,2-bis(pyridin-4-yl)ethane (2/1) |
| Authors of publication | Tabuchi, Yohei; Gotoh, Kazuma; Ishida, Hiroyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | 1340 - 1344 |
| a | 6.967 ± 0.003 Å |
| b | 9.163 ± 0.004 Å |
| c | 10.813 ± 0.006 Å |
| α | 75.41 ± 0.02° |
| β | 74.97 ± 0.02° |
| γ | 77.801 ± 0.019° |
| Cell volume | 637.3 ± 0.5 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 | 0.0403 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241237.cif 2241237.hkl |
| 169832 | 2015-10-29 | cif/ hkl/ Adding structures of 2241237, 2241238, 2241239 via cif-deposit CGI script. |
2241237.cif 2241237.hkl |
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