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Information card for entry 2018301
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| Coordinates | 2018301.cif |
|---|---|
| Structure factors | 2018301.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4-diamino-5(4-chlorophenyl)-6-ethylpyrimidine dimethyl sulfoxide monosolvate |
|---|---|
| Formula | C14 H19 Cl N4 O S |
| Calculated formula | C14 H19 Cl N4 O S |
| SMILES | CS(=O)C.CCc1nc(N)nc(c1c1ccc(cc1)Cl)N |
| Title of publication | A new polymorph and two pseudopolymorphs of pyrimethamine |
| Authors of publication | Tutughamiarso, Maya; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o428 - o434 |
| a | 13.5596 ± 0.0009 Å |
| b | 7.7212 ± 0.0004 Å |
| c | 16.287 ± 0.0011 Å |
| α | 90° |
| β | 111.609 ± 0.005° |
| γ | 90° |
| Cell volume | 1585.35 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0475 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1048 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180852 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/83. |
2018301.cif 2018301.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018301.cif 2018301.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018301.cif 2018301.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. | 2018301.cif 2018301.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2018301.cif 2018301.hkl |
| 31121 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2018300, 2018301, 2018302, 2018303 via cif-deposit CGI script. |
2018301.cif |
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Users of the data should acknowledge the original authors of the
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