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Information card for entry 2018666
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| Coordinates | 2018666.cif |
|---|---|
| Structure factors | 2018666.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,6-Diaminopyrimidine-2(1<i>H</i>)-thione hemihydrate |
|---|---|
| Formula | C4 H7 N4 O0.5 S |
| Calculated formula | C4 H7 N4 O0.5 S |
| Title of publication | 4,6-Diaminopyrimidine-2(1<i>H</i>)-thione hemihydrate: a three-dimensional hydrogen-bonded framework |
| Authors of publication | Zhang, Zhenfeng; Xian, Dong; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o377 - o380 |
| a | 9.7274 ± 0.0019 Å |
| b | 13.259 ± 0.003 Å |
| c | 19.982 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2577.2 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 64 |
| Hermann-Mauguin space group symbol | C m c a |
| Hall space group symbol | -C 2ac 2 |
| Residual factor for all reflections | 0.088 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180855 (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 2/01/86. |
2018666.cif 2018666.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2018666.cif 2018666.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018666.cif 2018666.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. | 2018666.cif 2018666.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018666.cif 2018666.hkl |
| 70215 | 2012-12-21 | cif/ Adding structures of 2018666 via cif-deposit CGI script. |
2018666.cif |
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Users of the data should acknowledge the original authors of the
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