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Information card for entry 2237038
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| Coordinates | 2237038.cif |
|---|---|
| Structure factors | 2237038.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(<i>E</i>)-2-(Pyridin-2-yl)ethenyl]pyridine‒terephthalic acid (2/1) |
|---|---|
| Formula | C32 H26 N4 O4 |
| Calculated formula | C32 H26 N4 O4 |
| SMILES | n1ccc(cc1)/C=C/c1ccccn1.n1ccc(cc1)/C=C/c1ccccn1.OC(=O)c1ccc(cc1)C(=O)O |
| Title of publication | 4-[(<i>E</i>)-2-(Pyridin-2-yl)ethenyl]pyridine‒terephthalic acid (2/1) |
| Authors of publication | Castro-Montes, Paola; Guerrero-Alvarez, Jorge A.; Hopfl, Herbert; Campos-Gaxiola, Jose J.; Cruz-Enriquez, Adriana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3383 - o3384 |
| a | 6.3821 ± 0.0008 Å |
| b | 32.301 ± 0.004 Å |
| c | 6.8721 ± 0.0008 Å |
| α | 90° |
| β | 111.44 ± 0.002° |
| γ | 90° |
| Cell volume | 1318.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1444 |
| Weighted residual factors for all reflections included in the refinement | 0.149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.168 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181292 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/70. |
2237038.cif 2237038.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237038.cif 2237038.hkl |
| 127926 | 2014-11-27 | cif/2 Fixing Z values and formulae for several entries |
2237038.cif 2237038.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237038.cif 2237038.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237038.cif 2237038.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2237038.cif 2237038.hkl |
| 71314 | 2013-01-18 | cif/ Adding structures of 2237038 via cif-deposit CGI script. |
2237038.cif |
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Users of the data should acknowledge the original authors of the
structural data.