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Information card for entry 2241183
Preview
| Coordinates | 2241183.cif |
|---|---|
| Structure factors | 2241183.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-<i>n</i>-Propoxybenzoic acid‒4,4'-bipyridyl (2/1) |
|---|---|
| Formula | C30 H32 N2 O6 |
| Calculated formula | C30 H32 N2 O6 |
| SMILES | OC(=O)c1ccc(OCCC)cc1.OC(=O)c1ccc(OCCC)cc1.n1ccc(cc1)c1ccncc1 |
| Title of publication | Crystal structures of three co-crystals of 4,4'-bipyridyl with 4-alkoxybenzoic acids: 4-ethoxybenzoic acid‒4,4'-bipyridyl (2/1), 4-<i>n</i>-propoxybenzoic acid‒4,4'-bipyridyl (2/1) and 4-<i>n</i>-butoxybenzoic acid‒4,4'-bipyridyl (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 | 1290 - 1295 |
| a | 10.7592 ± 0.0004 Å |
| b | 10.8838 ± 0.0003 Å |
| c | 11.6462 ± 0.0004 Å |
| α | 86.6411 ± 0.0011° |
| β | 89.2313 ± 0.0013° |
| γ | 73.8867 ± 0.0012° |
| Cell volume | 1307.95 ± 0.08 Å3 |
| Cell temperature | 93 ± 1 K |
| Ambient diffraction temperature | 93 ± 1 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 | 0.055 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1297 |
| Weighted residual factors for all reflections included in the refinement | 0.1352 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241183.cif 2241183.hkl |
| 160585 | 2015-10-07 | cif/ hkl/ Adding structures of 2241182, 2241183, 2241184 via cif-deposit CGI script. |
2241183.cif 2241183.hkl |
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Users of the data should acknowledge the original authors of the
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