Information card for entry 1565971

Structure parameters

• Formula: C94 H72 B2 Cu2 F8 N4 O2 P4
• Calculated formula: C94 H72 B2 Cu2 F8 N4 O2 P4
• SMILES: [B](F)(F)(F)[F-].c1(ccccc1)[P]1(c2ccccc2)[Cu]2([n]3ccccc3C=[N]2c2cccc3c2cccc3[N]2=Cc3[n](cccc3)[Cu]32[P](c2ccccc2)(c2ccccc2)c2ccccc2Oc2ccccc2[P]3(c2ccccc2)c2ccccc2)[P](c2c(Oc3c1cccc3)cccc2)(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: 10.211 ± 0.002 Å
• b: 14.868 ± 0.003 Å
• c: 16.393 ± 0.003 Å
• α: 111.293 ± 0.004°
• β: 91.589 ± 0.004°
• γ: 98.853 ± 0.004°
• Cell volume: 2281.8 ± 0.8 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1096
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.2518
• Weighted residual factors for all reflections included in the refinement: 0.2859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No