Information card for entry 1569472

Structure parameters

• Formula: C20 H15 Cl2 I N4
• Calculated formula: C20 H15 Cl2 I N4
• SMILES: c1(c(c2ccccc2)nnc(c2cccc[nH+]2)n1)c1ccccc1.Cl[I-]Cl
• Title of publication: 2-(5,6-Diphenyl-1,2,4-Triazin-3-yl)pyridinium Dichloroiodate (I)
• Authors of publication: Aragoni, M. Carla; Lippolis, Vito; Mancini, Annalisa; Pintus, Anna; Podda, Enrico; Orton, James B.; Coles, Simon J.; Arca, Massimiliano
• Journal of publication: Molbank
• Year of publication: 2023
• Journal volume: 2023
• Journal issue: 2
• Pages of publication: M1662
• a: 17.7427 ± 0.0013 Å
• b: 7.4326 ± 0.0005 Å
• c: 15.5351 ± 0.0012 Å
• α: 90°
• β: 100.659 ± 0.007°
• γ: 90°
• Cell volume: 2013.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0335
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No