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Information card for entry 2237229
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| Coordinates | 2237229.cif |
|---|---|
| Structure factors | 2237229.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,<i>N</i>-Diethylanilinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate |
|---|---|
| Formula | C20 H21 N5 O7 |
| Calculated formula | C20 H21 N5 O7 |
| SMILES | O=N(=O)c1cc(N(=O)=O)c(cc1)C1=C([O-])NC(=O)NC1=O.[NH+](c1ccccc1)(CC)CC |
| Title of publication | <i>N</i>,<i>N</i>-Diethylanilinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate |
| Authors of publication | Kalaivani, Doraisamyraja; Mangaiyarkarasi, Govindan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o3 - o4 |
| a | 8.726 ± 0.0002 Å |
| b | 14.293 ± 0.0003 Å |
| c | 18.108 ± 0.0005 Å |
| α | 106.712 ± 0.001° |
| β | 96.49 ± 0.001° |
| γ | 97.667 ± 0.001° |
| Cell volume | 2116.27 ± 0.09 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 | 0.0616 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1087 |
| Weighted residual factors for all reflections included in the refinement | 0.1221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181294 (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 2/23/72. |
2237229.cif 2237229.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. |
2237229.cif 2237229.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237229.cif 2237229.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237229.cif 2237229.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237229.cif 2237229.hkl |
| 73458 | 2013-02-20 | cif/ Adding structures of 2237229 via cif-deposit CGI script. |
2237229.cif |
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Users of the data should acknowledge the original authors of the
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