Information card for entry 2022749

Structure parameters

• Chemical name: 1,6-Diamino-2-oxo-4-(thiophen-2-yl)-1,2-dihydropyridine-3,5-dicarbonitrile
• Formula: C11 H7 N5 O S
• Calculated formula: C11 H7 N5 O S
• Title of publication: Crystal structure and Hirshfeld surface analysis of 1,6-diamino-2-oxo-4-(thiophen-2-yl)-1,2-dihydropyridine-3,5-dicarbonitrile
• Authors of publication: Naghiyev, Farid N.; Khrustalev, Victor N.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Kerimli, Fuad Sh.; Mamedov, İbrahim G.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 5
• Pages of publication: 494 - 498
• a: 8.94782 ± 0.0001 Å
• b: 9.03908 ± 0.00009 Å
• c: 14.87299 ± 0.00018 Å
• α: 90.9441 ± 0.0009°
• β: 104.12 ± 0.001°
• γ: 111.745 ± 0.001°
• Cell volume: 1075.92 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes