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Information card for entry 2241073
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| Coordinates | 2241073.cif |
|---|---|
| Structure factors | 2241073.hkl |
| Original IUCr paper | HTML |
| Common name | 3-Methylpyridinium picrate |
|---|---|
| Chemical name | 3-Methylpyridinium 2,4,6-trinitrophenolate |
| Formula | C12 H10 N4 O7 |
| Calculated formula | C12 H10 N4 O7 |
| SMILES | c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1c(ccc[nH+]1)C |
| Title of publication | Crystal structure of 3-methylpyridinium picrate: a triclinic polymorph |
| Authors of publication | Gomathi, Jeganathan; Kalaivani, Doraisamyraja |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | 1196 - 1198 |
| a | 8.1224 ± 0.0005 Å |
| b | 8.7016 ± 0.0005 Å |
| c | 11.3161 ± 0.0006 Å |
| α | 98.239 ± 0.003° |
| β | 100.318 ± 0.003° |
| γ | 117.635 ± 0.003° |
| Cell volume | 673.18 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0703 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1311 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241073.cif 2241073.hkl |
| 158327 | 2015-09-26 | cif/ hkl/ Adding structures of 2241073 via cif-deposit CGI script. |
2241073.cif 2241073.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.