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Information card for entry 2238060
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| Coordinates | 2238060.cif |
|---|---|
| Structure factors | 2238060.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Hydroxy-1,2,6-trimethylpyridinium bromide monohydrate |
|---|---|
| Formula | C8 H14 Br N O2 |
| Calculated formula | C8 H14 Br N O2 |
| SMILES | [Br-].Oc1cc([n+](c(c1)C)C)C.O |
| Title of publication | 4-Hydroxy-1,2,6-trimethylpyridinium bromide monohydrate |
| Authors of publication | Seethalakshmi, T.; Manivannan, S.; Dhanuskodi, S.; Lynch, Daniel E.; Thamotharan, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o941 - o942 |
| a | 8.4796 ± 0.0004 Å |
| b | 8.5874 ± 0.0006 Å |
| c | 13.8479 ± 0.0009 Å |
| α | 90° |
| β | 99.504 ± 0.004° |
| γ | 90° |
| Cell volume | 994.53 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0525 |
| Weighted residual factors for all reflections included in the refinement | 0.0561 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238060.cif 2238060.hkl |
| 181302 | 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 2/23/80. |
2238060.cif 2238060.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. |
2238060.cif 2238060.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. |
2238060.cif 2238060.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238060.cif 2238060.hkl |
| 86770 | 2013-07-11 | cif/ Adding structures of 2238060 via cif-deposit CGI script. |
2238060.cif |
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Users of the data should acknowledge the original authors of the
structural data.