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Information card for entry 2237777
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| Coordinates | 2237777.cif |
|---|---|
| Structure factors | 2237777.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2,3-Dicyanophenyl)pyridin-1-ium-4-olate monohydrate |
|---|---|
| Formula | C13 H9 N3 O2 |
| Calculated formula | C13 H9 N3 O2 |
| SMILES | N#Cc1c(C#N)cccc1n1ccc(=O)cc1.O |
| Title of publication | 1-(2,3-Dicyanophenyl)pyridin-1-ium-4-olate monohydrate |
| Authors of publication | Han, Zhe; Zhu, Ying; Tian, Xuelei; Feng, Suping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o767 |
| a | 11.977 ± 0.002 Å |
| b | 7.2497 ± 0.0012 Å |
| c | 13.85 ± 0.002 Å |
| α | 90° |
| β | 94.244 ± 0.003° |
| γ | 90° |
| Cell volume | 1199.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0761 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (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 2/23/77. |
2237777.cif 2237777.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. |
2237777.cif 2237777.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. |
2237777.cif 2237777.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237777.cif 2237777.hkl |
| 86441 | 2013-07-11 | cif/ Adding structures of 2237777 via cif-deposit CGI script. |
2237777.cif |
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Users of the data should acknowledge the original authors of the
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