Information card for entry 7044135

Structure parameters

• Formula: C79 H63 Cl Cu2 F3 N5 O4 P4
• Calculated formula: C79 H63 Cl Cu2 F3 N5 O4 P4
• SMILES: [Cu]1([n]2ccc[n]3[Cu](n4nc([n]1c4c23)C(F)(F)F)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-]
• 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: 15.271 ± 0.003 Å
• b: 19.673 ± 0.004 Å
• c: 45.524 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13677 ± 5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0369
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No