Information card for entry 7055473

Structure parameters

• Formula: C45 H36 Cu F3 N4 P2
• Calculated formula: C45 H36 Cu F3 N4 P2
• SMILES: [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)n2nc(nc2c2[n]1c(ccc2)C)C(F)(F)F
• Title of publication: Luminescent monometallic Cu(i) triphenylphosphine complexes based on methylated 5-trifluoromethyl-3-(2′-pyridyl)-1,2,4-triazole ligands
• Authors of publication: Chen, Jing-Lin; Guo, Zong-Hao; Luo, Yan-Sheng; Qiu, Lu; He, Li-Hua; Liu, Sui-Jun; Wen, He-Rui; Wang, Jin-Yun
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 6
• Pages of publication: 5325
• a: 12.1405 ± 0.0009 Å
• b: 12.9183 ± 0.001 Å
• c: 25.384 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3981.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No