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Information card for entry 2237908
Preview
| Coordinates | 2237908.cif |
|---|---|
| Structure factors | 2237908.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Methyl-3-(2-oxo-2<i>H</i>-chromen-3-yl)-1<i>H</i>-imidazol-3-ium picrate |
|---|---|
| Formula | C19 H13 N5 O9 |
| Calculated formula | C19 H13 N5 O9 |
| SMILES | o1c(=O)c(n2c[n+](cc2)C)cc2ccccc12.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O |
| Title of publication | 1-Methyl-3-(2-oxo-2<i>H</i>-chromen-3-yl)-1<i>H</i>-imidazol-3-ium picrate |
| Authors of publication | Tuyen, Nguyen Van; Anh, Le Tuan; Festa, Alexey A.; Voskressensky, Leonid G.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o839 |
| a | 6.8142 ± 0.0012 Å |
| b | 8.1942 ± 0.0014 Å |
| c | 16.832 ± 0.003 Å |
| α | 90° |
| β | 100.081 ± 0.004° |
| γ | 90° |
| Cell volume | 925.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0754 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.159 |
| Weighted residual factors for all reflections included in the refinement | 0.1647 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| 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. |
2237908.cif 2237908.hkl |
| 181301 | 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 2/23/79. |
2237908.cif 2237908.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. |
2237908.cif 2237908.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. |
2237908.cif 2237908.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237908.cif 2237908.hkl |
| 86589 | 2013-07-11 | cif/ Adding structures of 2237908 via cif-deposit CGI script. |
2237908.cif |
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Users of the data should acknowledge the original authors of the
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