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Information card for entry 1506833
Preview
| Coordinates | 1506833.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2,3,5,6-pyrazinetetracarboxylic acid dihydrate |
|---|---|
| Chemical name | 2,3,5,6-pyrazinetetracarboxylic acid dihydrate |
| Formula | C8 H8 N2 O10 |
| Calculated formula | C8 H7.956 N2 O10 |
| 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 | 5.4385 ± 0.001 Å |
| b | 6.3885 ± 0.001 Å |
| c | 8.6809 ± 0.001 Å |
| α | 98.381 ± 0.005° |
| β | 107.406 ± 0.005° |
| γ | 105.573 ± 0.005° |
| Cell volume | 268.72 ± 0.07 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0271 |
| Residual factor for significantly intense reflections | 0.0233 |
| Weighted residual factors for significantly intense reflections | 0.0447 |
| Weighted residual factors for all reflections included in the refinement | 0.046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.168 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 0.8397 Å |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506833.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506833.cif |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
1506833.cif |
| 51472 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506833 via cif-deposit CGI script. |
1506833.cif |
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Users of the data should acknowledge the original authors of the
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