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Information card for entry 7206136
Preview
| Coordinates | 7206136.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Pyrazinecarboxamide:4-aminosalicylic acid co-crystal hydrate |
|---|---|
| Formula | C12 H14 N4 O5 |
| Calculated formula | C12 H14 N4 O5 |
| SMILES | O=C(O)c1c(O)cc(N)cc1.O=C(N)c1nccnc1.O |
| Title of publication | Drug-drug co-crystals: Temperature-dependent proton mobility in the molecular complex of isoniazid with 4-aminosalicylic acid |
| Authors of publication | Grobelny, Pawel; Mukherjee, Arijit; Desiraju, Gautam R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 13 |
| Pages of publication | 4358 |
| a | 6.778 ± 0.0014 Å |
| b | 7.038 ± 0.0014 Å |
| c | 15.05 ± 0.003 Å |
| α | 96.59 ± 0.03° |
| β | 98.42 ± 0.03° |
| γ | 105.27 ± 0.03° |
| Cell volume | 676.2 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1284 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.1792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7206136.cif |
| 180392 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/61. |
7206136.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7206136.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206136.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206136.cif |
| 23525 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206125, 7206126, 7206127, 7206128, 7206129, 7206130, 7206131, 7206132, 7206133, 7206134, 7206135, 7206136 via cif-deposit CGI script. |
7206136.cif |
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Users of the data should acknowledge the original authors of the
structural data.