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Information card for entry 2020093
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| Coordinates | 2020093.cif |
|---|---|
| Structure factors | 2020093.hkl |
| Original paper (by DOI) | HTML |
| Common name | 6-Aminoisocytosine‒2,6-dichloroaniline‒<i>N</i>,<i>N</i>-dimethylacetamide |
|---|---|
| Chemical name | 2,6-Diaminopyrimidin-4(3<i>H</i>)-one‒2,6-dichloroaniline‒\ <i>N</i>,<i>N</i>-dimethylacetamide (1/1/1) |
| Formula | C14 H20 Cl2 N6 O2 |
| Calculated formula | C14 H20 Cl2 N6 O2 |
| Title of publication | Cocrystals of 2,6-dichloroaniline and 2,6-dichlorophenol plus three new pseudopolymorphs of their coformers |
| Authors of publication | Gerhardt, Valeska; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| a | 8.106 ± 0.0005 Å |
| b | 9.0448 ± 0.0005 Å |
| c | 12.5656 ± 0.0008 Å |
| α | 90° |
| β | 102.859 ± 0.005° |
| γ | 90° |
| Cell volume | 898.17 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0332 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.079 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181870 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00 |
2020093.cif 2020093.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2020093.cif 2020093.hkl |
| 153656 | 2015-08-26 | cif/ hkl/ Adding structures of 2020089, 2020090, 2020091, 2020092, 2020093 via cif-deposit CGI script. |
2020093.cif 2020093.hkl |
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Users of the data should acknowledge the original authors of the
structural data.