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Information card for entry 2018082
Preview
| Coordinates | 2018082.cif |
|---|---|
| Structure factors | 2018082.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,6-diaminopyrimidin-4-one <i>N</i>-methyl-2-pyrrolidone solvate (3/2) |
|---|---|
| Formula | C23 H39 N11 O5 |
| Calculated formula | C23 H39 N11 O5 |
| SMILES | n1c(N)[nH]c(=O)cc1N.n1c(N)[nH]c(=O)cc1N.N1(C)C(=O)CCC1.N1(C)C(=O)CCC1.N1(C)C(=O)CCC1 |
| Title of publication | Pseudopolymorphs of 2,6-diaminopyrimidin-4-one and 2-amino-6-methylpyrimidin-4-one: one or two tautomers present in the same crystal |
| Authors of publication | Gerhardt, Valeska; Tutughamiarso, Maya; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o179 - o187 |
| a | 8.455 ± 0.0009 Å |
| b | 10.0803 ± 0.0009 Å |
| c | 17.0735 ± 0.0015 Å |
| α | 75.558 ± 0.007° |
| β | 78.222 ± 0.008° |
| γ | 81.363 ± 0.008° |
| Cell volume | 1371.9 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1051 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.911 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195238 (current) | 2017-04-06 | cif/2 Fixing a few Z values and formulae |
2018082.cif 2018082.hkl |
| 180849 | 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 2/01/80. |
2018082.cif 2018082.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. |
2018082.cif 2018082.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018082.cif 2018082.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. | 2018082.cif 2018082.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018082.cif 2018082.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018082.cif 2018082.hkl |
| 20224 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018079, 2018080, 2018081, 2018082, 2018083, 2018084 via cif-deposit CGI script. |
2018082.cif |
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Users of the data should acknowledge the original authors of the
structural data.