Information card for entry 7055475

Structure parameters

• Formula: C45 H37 Cl Cu F3 N4 O4 P2
• Calculated formula: C45 H37 Cl Cu F3 N4 O4 P2
• SMILES: [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2cc(ccc2c2[n]1c(n[nH]2)C(F)(F)F)C.Cl(=O)(=O)(=O)[O-]
• 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: 10.4274 ± 0.0004 Å
• b: 15.7685 ± 0.0007 Å
• c: 27.1531 ± 0.0012 Å
• α: 90°
• β: 100.535 ± 0.001°
• γ: 90°
• Cell volume: 4389.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No