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Information card for entry 2020090
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| Coordinates | 2020090.cif |
|---|---|
| Structure factors | 2020090.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4-Diamino-6-methyl-1,3,5-triazine‒<i>N</i>-methylpyrrolidin-2-one (1/1) |
|---|---|
| Formula | C9 H16 N6 O |
| Calculated formula | C9 H16 N6 O |
| SMILES | n1c(N)nc(N)nc1C.N1(C)C(=O)CCC1 |
| 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 | 23.178 ± 0.002 Å |
| b | 26.3327 ± 0.0017 Å |
| c | 7.3428 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4481.6 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0613 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.216 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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 |
2020090.cif 2020090.hkl |
| 153656 | 2015-08-26 | cif/ hkl/ Adding structures of 2020089, 2020090, 2020091, 2020092, 2020093 via cif-deposit CGI script. |
2020090.cif 2020090.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.