Information card for entry 7044132

Structure parameters

• Formula: C44 H36 Cl3 Cu F3 N5 O4 P2
• Calculated formula: C44 H36 Cl3 Cu F3 N5 O4 P2
• SMILES: [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2cccnc2c2[nH]nc([n]12)C(F)(F)F.Cl(=O)(=O)(=O)[O-].C(Cl)Cl
• Title of publication: Synthesis, structure, and photophysical properties of copper(I) triphenylphosphine complexes with functionalized 3-(2′-pyrimidinyl)-1,2,4-triazole ligands
• Authors of publication: Chen, Jing-Lin; Zeng, Xue-Hua; Luo, Yan-Sheng; Wang, Wan-Man; He, Li-Hua; Liu, Sui-Jun; Wen, He-Rui; Wong, Wai-Yeung (Raymond); Huang, S.P.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.7615 ± 0.0014 Å
• b: 18.8631 ± 0.0019 Å
• c: 34.938 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9069.4 ± 1.7 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.1852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No