Information card for entry 1565970

Structure parameters

• Formula: C76 H68 B2 Cu2 F8 N4 P4
• Calculated formula: C76 H68 B2 Cu2 F8 N4 P4
• SMILES: [B](F)(F)(F)[F-].c1(ccccc1)[P]1(c2ccccc2)CCC[P]([Cu]21[n]1ccccc1C=[N]2c1cccc2c1cccc2[N]1=Cc2[n](cccc2)[Cu]21[P](c1ccccc1)(c1ccccc1)CCC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Structural characterization, DFT studies and luminescent properties of dinuclear copper(I)-diimine complexes with the S-shape configurations
• Authors of publication: Zheng, Dan; Huang, Ting-Hong; Luo, Cheng; Tang, Jing
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2022
• Journal volume: 529
• Pages of publication: 120639
• a: 10.047 ± 0.0008 Å
• b: 13.7944 ± 0.0011 Å
• c: 14.3988 ± 0.0011 Å
• α: 92.486 ± 0.002°
• β: 109.632 ± 0.002°
• γ: 101.325 ± 0.002°
• Cell volume: 1830 ± 0.3 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No