Information card for entry 2023088

Structure parameters

• Chemical name: 2,4-Diamino-6-[(1<i>Z</i>,3<i>E</i>)-1-cyano-2,4-diphenylpenta-1,3-dien-1-yl]pyridine-3,5-dicarbonitrile monohydrate
• Formula: C25 H20 N6 O
• Calculated formula: C25 H20 N6 O
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-[(1Z,3E)-1-cyano-2,4-diphenylpenta-1,3-dien-1-yl]pyridine-3,5-dicarbonitrile monohydrate
• Authors of publication: Mamedov, İbrahim G.; Khrustalev, Victor N.; Akkurt, Mehmet; Kerimli, Fuad Sh.; Bhattarai, Ajaya; Khalilov, Ali N.; Naghiyev, Farid N.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 5
• a: 10.2188 ± 0.0005 Å
• b: 10.7365 ± 0.0005 Å
• c: 20.4119 ± 0.001 Å
• α: 84.376 ± 0.002°
• β: 89.298 ± 0.002°
• γ: 70.167 ± 0.002°
• Cell volume: 2095.97 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No