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Information card for entry 1506838
Preview
| Coordinates | 1506838.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 2,3,5-Pyrazine tricarboxylic acid dihydrate |
|---|---|
| Chemical name | 2,3,5-Pyrazine tricarboxylic acid dihydrate |
| Formula | C7 H8 N2 O8 |
| Calculated formula | C7 H8 N2 O8 |
| SMILES | O.OC(=O)c1ncc(nc1C(=O)O)C(=O)O.O |
| Title of publication | Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array |
| Authors of publication | Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K. |
| Journal of publication | The Journal of Physical Chemistry A |
| Year of publication | 2004 |
| Journal volume | 108 |
| Journal issue | 43 |
| Pages of publication | 9406 |
| a | 5.283 ± 0.0003 Å |
| b | 6.6497 ± 0.0003 Å |
| c | 13.8423 ± 0.0007 Å |
| α | 93.064 ± 0.002° |
| β | 90.513 ± 0.002° |
| γ | 103.009 ± 0.002° |
| Cell volume | 473.02 ± 0.04 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0381 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.0981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506838.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506838.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506838.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1506838.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506838.cif |
| 51477 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506838 via cif-deposit CGI script. |
1506838.cif |
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Users of the data should acknowledge the original authors of the
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