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Information card for entry 2018365
Preview
| Coordinates | 2018365.cif |
|---|---|
| Structure factors | 2018365.hkl |
| Original IUCr paper | HTML |
| Common name | bis(2-ethyl-6-methyl-3-hydroxypyridinium) butanedioate‒butanedioic acid (1/1) |
|---|---|
| Chemical name | bis(2-ethyl-6-methyl-3-hydroxypyridinium) succinate‒succinic acid (1/1) |
| Formula | C12 H17 N O5 |
| Calculated formula | C12 H17 N O5 |
| SMILES | c1(c(ccc(C)[nH+]1)O)CC.C(=O)(CCC(=O)[O-])[O-].C(=O)(CCC(=O)O)O.c1(c(ccc(C)[nH+]1)O)CC |
| Title of publication | Two succinic acid derivatives of 2-ethyl-6-methylpyridin-3-ol |
| Authors of publication | Lyakhov, Alexander S.; Ivashkevich, Ludmila S.; Survilo, Vladimir L.; Trukhachova, Tatjana V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o33 - o36 |
| a | 7.3047 ± 0.0006 Å |
| b | 8.466 ± 0.0007 Å |
| c | 11.7559 ± 0.001 Å |
| α | 95.747 ± 0.001° |
| β | 103.926 ± 0.001° |
| γ | 107.716 ± 0.001° |
| Cell volume | 660.25 ± 0.1 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 | 0.0556 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1191 |
| Weighted residual factors for all reflections included in the refinement | 0.1283 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180852 (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 2/01/83. |
2018365.cif 2018365.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. |
2018365.cif 2018365.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018365.cif 2018365.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. | 2018365.cif 2018365.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2018365.cif 2018365.hkl |
| 32402 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2018365, 2018366 via cif-deposit CGI script. |
2018365.cif |
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Users of the data should acknowledge the original authors of the
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