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Information card for entry 2019773
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| Coordinates | 2019773.cif |
|---|---|
| Structure factors | 2019773.hkl |
| Original IUCr paper | HTML |
| Chemical name | Pyridinium 3-hydroxy-2,4,6-trinitrophenolate |
|---|---|
| Formula | C11 H8 N4 O8 |
| Calculated formula | C11 H8 N4 O8 |
| SMILES | c1(cc(c(c(c1[O-])N(=O)=O)O)N(=O)=O)N(=O)=O.c1cccc[nH+]1 |
| Title of publication | Crystal structure and thermal behaviour of pyridinium styphnate |
| Authors of publication | Muthulakshmi, Selvarasu; Kalaivani, Doraisamyraja |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | 117 |
| a | 5.9506 ± 0.0002 Å |
| b | 8.1608 ± 0.0003 Å |
| c | 27.0175 ± 0.001 Å |
| α | 90° |
| β | 90.379 ± 0.005° |
| γ | 90° |
| Cell volume | 1311.99 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0767 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1768 |
| Weighted residual factors for all reflections included in the refinement | 0.1979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019773.cif 2019773.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019773.cif 2019773.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019773.cif 2019773.hkl |
| 129356 | 2015-01-04 | cif/ hkl/ Adding structures of 2019773 via cif-deposit CGI script. |
2019773.cif 2019773.hkl |
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Users of the data should acknowledge the original authors of the
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