Information card for entry 4335808

Structure parameters

• Formula: C44 H34 Cu F3 N4 P2
• Calculated formula: C44 H34 Cu F3 N4 P2
• SMILES: [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2ccccc2c2n1nc(n2)C(F)(F)F
• Title of publication: Synthesis, Characterization, and Photophysical Properties of Heteroleptic Copper(I) Complexes with Functionalized 3-(2'-Pyridyl)-1,2,4-triazole Chelating Ligands
• Authors of publication: Jing-Lin Chen; Xing-Fu Cao; Jin-Yun Wang; Li-Hua He; Zong-Yong Liu; He-Rui Wen; Zhong-Ning Chen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9727 - 9740
• a: 13.0571 ± 0.0002 Å
• b: 21.9601 ± 0.0003 Å
• c: 14.3551 ± 0.0002 Å
• α: 90°
• β: 106.301 ± 0.001°
• γ: 90°
• Cell volume: 3950.65 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0952
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No