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Information card for entry 2239988
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| Coordinates | 2239988.cif |
|---|---|
| Structure factors | 2239988.hkl |
| Original IUCr paper | HTML |
| Common name | Trimethylammonium 5-(2,4-dinitrophenyl)-1,3-dimethyl barbiturate |
|---|---|
| Chemical name | Trimethylammonium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate |
| Formula | C15 H19 N5 O7 |
| Calculated formula | C15 H19 N5 O7 |
| Title of publication | Crystal structure of trimethylammonium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate |
| Authors of publication | Gunaseelan, Sridevi; Doraisamyraja, Kalaivani |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | o1102 - o1103 |
| a | 9.8417 ± 0.0005 Å |
| b | 9.9474 ± 0.0006 Å |
| c | 10.4241 ± 0.0005 Å |
| α | 103.454 ± 0.002° |
| β | 106.479 ± 0.002° |
| γ | 100.856 ± 0.002° |
| Cell volume | 915.66 ± 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 | 0.0758 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1429 |
| Weighted residual factors for all reflections included in the refinement | 0.1636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181899 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/99. |
2239988.cif 2239988.hkl |
| 181318 | 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 2/23/99. |
2239988.cif 2239988.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. |
2239988.cif 2239988.hkl |
| 123950 | 2014-09-18 | cif/ hkl/ Adding structures of 2239988 via cif-deposit CGI script. |
2239988.cif 2239988.hkl |
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Users of the data should acknowledge the original authors of the
structural data.