Information card for entry 7713892

Structure parameters

• Formula: C64 H50 Cl2 Cu F6 N2 O P3
• Calculated formula: C64 H50 Cl2 Cu F6 N2 O P3
• SMILES: [Cu]1([P](c2c(Oc3c([P]1(c1ccccc1)c1ccccc1)cccc3)cccc2)(c1ccccc1)c1ccccc1)[n]1c(c2ccc(N(c3ccccc3)c3ccccc3)cc2)ccc2c1cccc2.[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Hypso- or bathochromic phosphorescent mechanochromic mononuclear Cu(I) complexes with a bis(2-diphenylphosphinophenyl)ether auxiliary ligand
• Authors of publication: He, Haifeng; Zhang, Jia-kun; Wu, Xiao-yun; Zhao, Feng; Huang, Yu-zhen; Wang, Ming-cong; Feng, Chao-xuan; Mao, De-rui; Huang, Xuelong; Hu, Yi-fan
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 13.9127 ± 0.0008 Å
• b: 14.3328 ± 0.0007 Å
• c: 15.2579 ± 0.0008 Å
• α: 72.526 ± 0.002°
• β: 75.888 ± 0.002°
• γ: 82.441 ± 0.002°
• Cell volume: 2809 ± 0.3 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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: 0.1123
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No