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Information card for entry 2237295
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| Coordinates | 2237295.cif |
|---|---|
| Structure factors | 2237295.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 2,4-diaminopyrimidine acetone monosolvate |
|---|---|
| Chemical name | Pyrimidine-2,4-diamine acetone monosolvate |
| Formula | C7 H12 N4 O |
| Calculated formula | C7 H12 N4 O |
| SMILES | n1c(N)nc(N)cc1.O=C(C)C |
| Title of publication | Pyrimidine-2,4-diamine acetone monosolvate |
| Authors of publication | Draguta, Sergiu; Sandhu, Bhupinder; Khrustalev, Victor N.; Fonari, Marina S.; Timofeeva, Tatiana V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o251 |
| a | 8.1594 ± 0.0015 Å |
| b | 12.728 ± 0.002 Å |
| c | 8.7663 ± 0.0016 Å |
| α | 90° |
| β | 99.395 ± 0.003° |
| γ | 90° |
| Cell volume | 898.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0602 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1325 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237295.cif 2237295.hkl |
| 181294 | 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 2/23/72. |
2237295.cif 2237295.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. |
2237295.cif 2237295.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. | 2237295.cif 2237295.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237295.cif 2237295.hkl |
| 75295 | 2013-03-09 | cif/ Adding structures of 2237295 via cif-deposit CGI script. |
2237295.cif |
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Users of the data should acknowledge the original authors of the
structural data.