Information card for entry 2244129

Structure parameters

• 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 ų
• 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