Information card for entry 2021698

Structure parameters

• Chemical name: 5,6-Bis(furan-2-yl)-3-(pyridin-2-yl)-1,2,4-triazine
• Formula: C16 H10 N4 O2
• Calculated formula: C16 H10 N4 O2
• SMILES: o1c(c2nc(nnc2c2occc2)c2ncccc2)ccc1
• Title of publication: Spectral, structural and theoretical study of the effects of thiocyanato and dicyanamido ligands on the geometry of PbII complexes containing a triazinic ligand
• Authors of publication: Marandi, Farzin; Moeini, Keyvan; Mardani, Zahra; Krautscheid, Harald
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• a: 9.0313 ± 0.0005 Å
• b: 10.2649 ± 0.0006 Å
• c: 14.3901 ± 0.001 Å
• α: 90°
• β: 92.35 ± 0.008°
• γ: 90°
• Cell volume: 1332.92 ± 0.14 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.79
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes