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Information card for entry 2241160
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| Coordinates | 2241160.cif |
|---|---|
| Structure factors | 2241160.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4,4'-Bipyridine‒1,4-phenylenediacetic acid (1:1) |
|---|---|
| Formula | C20 H18 N2 O4 |
| Calculated formula | C20 H18 N2 O4 |
| SMILES | C(=O)(Cc1ccc(CC(=O)O)cc1)O.c1cc(c2ccncc2)ccn1 |
| Title of publication | Redetermined structure of 4,4'-bipyridine‒1,4-phenylenediacetic acid (1:1) co-crystal |
| Authors of publication | Paul, Rima; Bora, Sanchay Jyoti |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o799 - o800 |
| a | 4.5577 ± 0.0005 Å |
| b | 6.9806 ± 0.0008 Å |
| c | 13.7995 ± 0.0015 Å |
| α | 99.508 ± 0.006° |
| β | 94.297 ± 0.006° |
| γ | 97.643 ± 0.007° |
| Cell volume | 427.05 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0535 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 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. |
2241160.cif 2241160.hkl |
| 158428 | 2015-09-27 | cif/ hkl/ Adding structures of 2241160 via cif-deposit CGI script. |
2241160.cif 2241160.hkl |
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Users of the data should acknowledge the original authors of the
structural data.