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Information card for entry 2244129
Preview
| Coordinates | 2244129.cif |
|---|---|
| Structure factors | 2244129.hkl |
| Original IUCr paper | HTML |
| Common name | 2-(4-Amino-6-phenyl-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)malononitrile dimethylformamide hemisolvate |
|---|---|
| Chemical name | 2-(4-Amino-6-phenyl-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)propanedinitrile dimethylformamide hemisolvate |
| Formula | C27 H27 N13 O |
| Calculated formula | C27 H27 N13 O |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 2-(4-amino-6-phenyl-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)malononitrile dimethylformamide hemisolvate |
| Authors of publication | Mahmudov, Ibadulla; Atioğlu, Zeliha; Akkurt, Mehmet; Abdullayev, Yusif; Sujayev, Afsun; Bhattarai, Ajaya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 8 |
| a | 8.9102 ± 0.0004 Å |
| b | 13.5595 ± 0.0007 Å |
| c | 22.052 ± 0.0012 Å |
| α | 90° |
| β | 98.024 ± 0.002° |
| γ | 90° |
| Cell volume | 2638.2 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0639 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276899 (current) | 2022-07-23 | cif/ hkl/ Adding structures of 2244129 via cif-deposit CGI script. |
2244129.cif 2244129.hkl |
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Users of the data should acknowledge the original authors of the
structural data.