Information card for entry 4325557

Structure parameters

• Formula: C22 H16 N4
• Calculated formula: C22 H16 N4
• SMILES: c1cccc(Cn2cc(c3c4ccccc4cc4ccccc34)nn2)n1
• Title of publication: Palladium(II) Complexes of Readily Functionalized Bidentate 2-Pyridyl-1,2,3-triazole "Click" Ligands: A Synthetic, Structural, Spectroscopic, and Computational Study
• Authors of publication: Kelly J. Kilpin; Emma L. Gavey; C. John McAdam; Christopher B. Anderson; Samuel J. Lind; Courtney C. Keep; Keith C. Gordon; James D. Crowley
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 6334 - 6346
• a: 9.3827 ± 0.0008 Å
• b: 17.595 ± 0.0016 Å
• c: 10.9841 ± 0.001 Å
• α: 90°
• β: 112.618 ± 0.004°
• γ: 90°
• Cell volume: 1673.9 ± 0.3 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 2 K
• Number of distinct elements: 3
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No