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Information card for entry 2019029
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| Coordinates | 2019029.cif |
|---|---|
| Structure factors | 2019029.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-4-[(2-Carbamoylhydrazinylidene)methyl]-3-hydroxy-5-hydroxymethyl-2-methylpyridin-1-ium nitrate |
|---|---|
| Formula | C9 H13 N5 O6 |
| Calculated formula | C9 H13 N5 O6 |
| SMILES | O=C(N/N=C/c1c(O)c([nH+]cc1CO)C)N.O=N(=O)[O-] |
| Title of publication | (<i>E</i>)-4-[(2-Carbamoylhydrazinylidene)methyl]-3-hydroxy-5-hydroxymethyl-2-methylpyridin-1-ium nitrate |
| Authors of publication | Novaković, Sladjana B.; Bogdanović, Goran A.; Leovac, Vukadin M.; Rodić, Marko V.; Vojinović-Ješić, Ljiljana S.; Ivković, Sonja |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | 761 - 764 |
| a | 7.1093 ± 0.0003 Å |
| b | 8.1905 ± 0.0004 Å |
| c | 11.6494 ± 0.0006 Å |
| α | 110.117 ± 0.005° |
| β | 93.566 ± 0.004° |
| γ | 104.589 ± 0.004° |
| Cell volume | 608.09 ± 0.06 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0435 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180859 (current) | 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 2/01/90. |
2019029.cif 2019029.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. |
2019029.cif 2019029.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. |
2019029.cif 2019029.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019029.cif 2019029.hkl |
| 87391 | 2013-08-27 | cif/ Adding structures of 2019029 via cif-deposit CGI script. |
2019029.cif |
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Users of the data should acknowledge the original authors of the
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