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Information card for entry 2238196
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| Coordinates | 2238196.cif |
|---|---|
| Structure factors | 2238196.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-4-methylpyridinium 3-hydroxybenzoate |
|---|---|
| Formula | C13 H14 N2 O3 |
| Calculated formula | C13 H14 N2 O3 |
| SMILES | [nH+]1ccc(cc1N)C.Oc1cc(ccc1)C(=O)[O-] |
| Title of publication | 2-Amino-4-methylpyridinium 3-hydroxybenzoate |
| Authors of publication | Khalib, Nuridayanti Che; Thanigaimani, Kaliyaperumal; Arshad, Suhana; Razak, Ibrahim Abdul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1120 |
| a | 15.4435 ± 0.0002 Å |
| b | 15.4435 ± 0.0002 Å |
| c | 21.0395 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5017.96 ± 0.12 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0726 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.1237 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181303 (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 2/23/81. |
2238196.cif 2238196.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238196.cif 2238196.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238196.cif 2238196.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238196.cif 2238196.hkl |
| 87443 | 2013-08-27 | cif/ Adding structures of 2238196 via cif-deposit CGI script. |
2238196.cif |
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Users of the data should acknowledge the original authors of the
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