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Information card for entry 2234512
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| Coordinates | 2234512.cif |
|---|---|
| Structure factors | 2234512.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-3-carboxypyridinium chloride hemihydrate |
|---|---|
| Formula | C6 H8 Cl N2 O2.5 |
| Calculated formula | C6 H8 Cl N2 O2.5 |
| SMILES | Nc1[nH+]cccc1C(=O)O.O.[Cl-] |
| Title of publication | 2-Amino-3-carboxypyridinium chloride hemihydrate |
| Authors of publication | Bouchene, Rafika; Bouacida, Sofiane; Berrah, Fadila; Daran, Jean-Claude |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1493 - o1494 |
| a | 7.8949 ± 0.0004 Å |
| b | 9.1639 ± 0.0005 Å |
| c | 11.0285 ± 0.0006 Å |
| α | 81.392 ± 0.004° |
| β | 81.276 ± 0.003° |
| γ | 81.682 ± 0.004° |
| Cell volume | 773.68 ± 0.07 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0744 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181267 (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 2/23/45. |
2234512.cif 2234512.hkl |
| 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. |
2234512.cif 2234512.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234512.cif 2234512.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. | 2234512.cif 2234512.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234512.cif 2234512.hkl |
| 59947 | 2012-06-14 | cif/ Adding structures of 2234512 via cif-deposit CGI script. |
2234512.cif |
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Users of the data should acknowledge the original authors of the
structural data.