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Information card for entry 2017934
Preview
| Coordinates | 2017934.cif |
|---|---|
| Structure factors | 2017934.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2,6-diaminopyrimidin-4(3<i>H</i>)-one monohydrate |
|---|---|
| Formula | C4 H8 N4 O2 |
| Calculated formula | C4 H8 N4 O2 |
| SMILES | O=c1[nH]c(nc(N)c1)N.O |
| Title of publication | Two new polymorphs of 2,6-diaminopyrimidin-4(3<i>H</i>)-one monohydrate |
| Authors of publication | Suleiman Gwaram, Nura; Khaledi, Hamid; Mohd Ali, Hapipah; Olmstead, Marilyn M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o6 - o9 |
| a | 3.9293 ± 0.0003 Å |
| b | 8.6611 ± 0.0007 Å |
| c | 9.6044 ± 0.0008 Å |
| α | 83.111 ± 0.005° |
| β | 88.09 ± 0.006° |
| γ | 81.479 ± 0.006° |
| Cell volume | 320.88 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0394 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017934.cif 2017934.hkl |
| 180848 | 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 2/01/79. |
2017934.cif 2017934.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. |
2017934.cif 2017934.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017934.cif 2017934.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. | 2017934.cif 2017934.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017934.cif 2017934.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2017934.cif 2017934.hkl |
| 9282 | 2011-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 2017934, 2017935 via cif-deposit CGI script. |
2017934.cif |
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Users of the data should acknowledge the original authors of the
structural data.