Information card for entry 4325550

Structure parameters

• Formula: C17 H14 Fe N4
• Calculated formula: C17 H14 Fe N4
• SMILES: c1cccc(c2cn([c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]3[cH]8[cH]9[cH]%104)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: 5.8286 ± 0.0016 Å
• b: 20.066 ± 0.005 Å
• c: 11.83 ± 0.003 Å
• α: 90°
• β: 92.795 ± 0.012°
• γ: 90°
• Cell volume: 1382 ± 0.6 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 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: 0.0762
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No