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Information card for entry 2240041
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| Coordinates | 2240041.cif |
|---|---|
| Structure factors | 2240041.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-Ethoxypyridin-1-ium-2-olate |
|---|---|
| Formula | C7 H9 N O2 |
| Calculated formula | C7 H9 N O2 |
| SMILES | c1(=O)cccc([nH]1)OCC |
| Title of publication | Crystal structure of 6-ethoxypyridin-1-ium-2-olate |
| Authors of publication | Luo, Kaijun; Guo, Qing; Wang, Yan; Luo, Daibing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1146 |
| a | 8.3037 ± 0.0011 Å |
| b | 7.0999 ± 0.0006 Å |
| c | 12.0767 ± 0.0015 Å |
| α | 90° |
| β | 93.402 ± 0.013° |
| γ | 90° |
| Cell volume | 710.73 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 4 |
| 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 | 0.0843 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1268 |
| Weighted residual factors for all reflections included in the refinement | 0.1504 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240041.cif 2240041.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240041.cif 2240041.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240041.cif 2240041.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240041.cif 2240041.hkl |
| 124567 | 2014-10-05 | cif/ hkl/ Adding structures of 2240041 via cif-deposit CGI script. |
2240041.cif 2240041.hkl |
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Users of the data should acknowledge the original authors of the
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