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Information card for entry 2230492
Preview
| Coordinates | 2230492.cif |
|---|---|
| Structure factors | 2230492.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,<i>N</i>-Diethyl-2-hydroxyethanaminium 2,6-dioxo-5-(2,4,6-trinitrophenyl)-1,2,3,6-tetrahydropyrimidin-4-olate dihydrate |
|---|---|
| Formula | C16 H24 N6 O12 |
| Calculated formula | C16 H24 N6 O12 |
| SMILES | C1(=O)C(=C([O-])NC(=O)N1)c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.C(C)[NH+](CCO)CC.O.O |
| Title of publication | <i>N</i>,<i>N</i>-Diethyl-2-hydroxyethanaminium 2,6-dioxo-5-(2,4,6-trinitrophenyl)-1,2,3,6-tetrahydropyrimidin-4-olate dihydrate |
| Authors of publication | Buvaneswari, Manickam; Kalaivani, Doraisamyraja |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1433 - o1434 |
| a | 8.3792 ± 0.0002 Å |
| b | 21.7673 ± 0.0004 Å |
| c | 12.0894 ± 0.0002 Å |
| α | 90° |
| β | 96.118 ± 0.001° |
| γ | 90° |
| Cell volume | 2192.46 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0633 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181226 (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 2/23/04. |
2230492.cif 2230492.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. |
2230492.cif 2230492.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230492.cif 2230492.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. | 2230492.cif 2230492.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230492.cif 2230492.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230492.cif 2230492.hkl |
| 22484 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230492 via cif-deposit CGI script. |
2230492.cif |
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Users of the data should acknowledge the original authors of the
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