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Information card for entry 2235839
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| Coordinates | 2235839.cif |
|---|---|
| Structure factors | 2235839.hkl |
| Original IUCr paper | HTML |
| Common name | Triethylammonium 1,3-dimethyl-5-(2,4,6-trinitrophenyl)barbiturate |
|---|---|
| Chemical name | Triethylammonium 1,3-dimethyl-2,6-dioxo-5-(2,4,6-trinitrophenyl)- 1,2,3,6-tetrahydropyrimidin-4-olate |
| Formula | C18 H24 N6 O9 |
| Calculated formula | C18 H24 N6 O9 |
| SMILES | c1(cc(cc(c1C1=C([O-])N(C(=O)N(C1=O)C)C)N(=O)=O)N(=O)=O)N(=O)=O.C(C)[NH+](CC)CC |
| Title of publication | Triethylammonium 1,3-dimethyl-5-(2,4,6-trinitrophenyl)barbiturate |
| Authors of publication | Rajamani, Kulandaiya; Kalaivani, Doraisamyraja |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2395 |
| a | 10.967 ± 0.005 Å |
| b | 20.301 ± 0.005 Å |
| c | 11.072 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 119.268 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 2150.4 ± 1.5 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0957 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181280 (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 2/23/58. |
2235839.cif 2235839.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. |
2235839.cif 2235839.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235839.cif 2235839.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. | 2235839.cif 2235839.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235839.cif 2235839.hkl |
| 65910 | 2012-09-06 | cif/ Adding structures of 2235839 via cif-deposit CGI script. |
2235839.cif |
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Users of the data should acknowledge the original authors of the
structural data.