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Information card for entry 2018690
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| Coordinates | 2018690.cif |
|---|---|
| Structure factors | 2018690.hkl |
| Original IUCr paper | HTML |
| Chemical name | bis(2-ethyl-3-hydroxy-6-methylpyridinium) succinate |
|---|---|
| Formula | C20 H28 N2 O6 |
| Calculated formula | C20 H28 N2 O6 |
| SMILES | c1(c(ccc(C)[nH+]1)O)CC.O=C([O-])CCC(=O)[O-].c1(c(ccc(C)[nH+]1)O)CC |
| Title of publication | 2-Ethyl-6-methylpyridin-3-ol and its salt bis(2-ethyl-3-hydroxy-6-methylpyridinium) succinate |
| Authors of publication | Lyakhov, Alexander S.; Ivashkevich, Ludmila S.; Survilo, Vladimir L.; Kipnis, Alexander M.; Trukhachova, Tatjana V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o365 - o368 |
| a | 8.8445 ± 0.0001 Å |
| b | 13.4026 ± 0.0002 Å |
| c | 8.4848 ± 0.0001 Å |
| α | 90° |
| β | 95.347 ± 0.001° |
| γ | 90° |
| Cell volume | 1001.41 ± 0.02 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0503 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1289 |
| Weighted residual factors for all reflections included in the refinement | 0.1355 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180855 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/86. |
2018690.cif 2018690.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018690.cif 2018690.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018690.cif 2018690.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. | 2018690.cif 2018690.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. |
2018690.cif 2018690.hkl |
| 70347 | 2012-12-21 | cif/ Adding structures of 2018689, 2018690 via cif-deposit CGI script. |
2018690.cif |
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Users of the data should acknowledge the original authors of the
structural data.