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Information card for entry 2018081
Preview
| Coordinates | 2018081.cif |
|---|---|
| Structure factors | 2018081.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,6-diaminopyrimidin-4-one dimethylacetamide solvate (1/1) |
|---|---|
| Formula | C8 H15 N5 O2 |
| Calculated formula | C8 H15 N5 O2 |
| SMILES | n1c(N)[nH]c(=O)cc1N.CC(=O)N(C)C |
| 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 | 19.1494 ± 0.0013 Å |
| b | 7.8704 ± 0.0004 Å |
| c | 14.9104 ± 0.0011 Å |
| α | 90° |
| β | 104.868 ± 0.006° |
| γ | 90° |
| Cell volume | 2172 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1232 |
| Weighted residual factors for all reflections included in the refinement | 0.1257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180849 (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 2/01/80. |
2018081.cif 2018081.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. |
2018081.cif 2018081.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018081.cif 2018081.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. | 2018081.cif 2018081.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018081.cif 2018081.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018081.cif 2018081.hkl |
| 20224 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018079, 2018080, 2018081, 2018082, 2018083, 2018084 via cif-deposit CGI script. |
2018081.cif |
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Users of the data should acknowledge the original authors of the
structural data.