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Information card for entry 2230115
Preview
| Coordinates | 2230115.cif |
|---|---|
| Structure factors | 2230115.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(4,6-Dimethylpyrimidin-2-yl)-3-(3,5-dinitrobenzoyl)thiourea monohydrate |
|---|---|
| Formula | C14 H14 N6 O6 S |
| Calculated formula | C14 H14 N6 O6 S |
| SMILES | S=C(NC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)Nc1nc(cc(n1)C)C.O |
| Title of publication | 1-(4,6-Dimethylpyrimidin-2-yl)-3-(3,5-dinitrobenzoyl)thiourea monohydrate |
| Authors of publication | Saeed, Sohail; Rashid, Naghmana; Wong, Wing-Tak; Hussain, Rizwan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1094 |
| a | 6.7892 ± 0.0006 Å |
| b | 10.1823 ± 0.0009 Å |
| c | 24.267 ± 0.002 Å |
| α | 90° |
| β | 92.901 ± 0.001° |
| γ | 90° |
| Cell volume | 1675.4 ± 0.3 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0444 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2230115.cif 2230115.hkl |
| 181223 | 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 2/23/01. |
2230115.cif 2230115.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. |
2230115.cif 2230115.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230115.cif 2230115.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. | 2230115.cif 2230115.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230115.cif 2230115.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230115.cif 2230115.hkl |
| 20185 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230115 via cif-deposit CGI script. |
2230115.cif |
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Users of the data should acknowledge the original authors of the
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