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Information card for entry 2018381
Preview
| Coordinates | 2018381.cif |
|---|---|
| Structure factors | 2018381.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Pyridone–terephthalic acid–water (2/1/2) |
|---|---|
| Formula | C18 H20 N2 O8 |
| Calculated formula | C18 H20 N2 O8 |
| SMILES | c1cc(=O)cc[nH]1.C(=O)(c1ccc(C(=O)O)cc1)O.O.c1cc(cc[nH]1)=O.O |
| Title of publication | 4-Pyridone–terephthalic acid–water (2/1/2) and bis(3-hydroxypyridinium) terephthalate |
| Authors of publication | Staun, Selena L.; Oliver, Allen G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o84 - o87 |
| a | 10.412 ± 0.002 Å |
| b | 11.994 ± 0.003 Å |
| c | 7.1077 ± 0.0017 Å |
| α | 90° |
| β | 90.743 ± 0.004° |
| γ | 90° |
| Cell volume | 887.5 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0754 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.0916 |
| Weighted residual factors for all reflections included in the refinement | 0.1037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018381.cif 2018381.hkl |
| 180852 | 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. |
2018381.cif 2018381.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. |
2018381.cif 2018381.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018381.cif 2018381.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. | 2018381.cif 2018381.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018381.cif 2018381.hkl |
| 38376 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018381, 2018382 via cif-deposit CGI script. |
2018381.cif |
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Users of the data should acknowledge the original authors of the
structural data.