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Information card for entry 2237684
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| Coordinates | 2237684.cif |
|---|---|
| Structure factors | 2237684.hkl |
| Original IUCr paper | HTML |
| Chemical name | Cyclohexane-1,4-dicarboxylic acid‒pyridinium-4-olate (1/1) |
|---|---|
| Formula | C13 H17 N O5 |
| Calculated formula | C13 H17 N O5 |
| SMILES | OC(=O)C1CCC(CC1)C(=O)O.[nH]1ccc(=O)cc1 |
| Title of publication | Cyclohexane-1,4-dicarboxylic acid‒pyridinium-4-olate (1/1) |
| Authors of publication | Cruz-Enríquez, Adriana; Peinado-Guevara, Hector J.; Reyes-Marquez, Viviana; Höpfl, Herbert; Campos-Gaxiola, José J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o591 |
| a | 11.749 ± 0.002 Å |
| b | 11.618 ± 0.002 Å |
| c | 10.801 ± 0.0019 Å |
| α | 90° |
| β | 115.383 ± 0.002° |
| γ | 90° |
| Cell volume | 1332 ± 0.4 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.075 |
| Residual factor for significantly intense reflections | 0.0718 |
| Weighted residual factors for significantly intense reflections | 0.1587 |
| Weighted residual factors for all reflections included in the refinement | 0.1611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181298 (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 2/23/76. |
2237684.cif 2237684.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. |
2237684.cif 2237684.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237684.cif 2237684.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237684.cif 2237684.hkl |
| 85434 | 2013-05-07 | cif/ Adding structures of 2237684 via cif-deposit CGI script. |
2237684.cif |
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Users of the data should acknowledge the original authors of the
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