Information card for entry 7713891

Structure parameters

• Formula: C52 H41 Cu F6 N O P3
• Calculated formula: C52 H41 Cu F6 N O P3
• SMILES: [Cu]1([P](c2c(Oc3c([P]1(c1ccccc1)c1ccccc1)cccc3)cccc2)(c1ccccc1)c1ccccc1)[n]1c2ccccc2ccc1c1ccc(cc1)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 11.2852 ± 0.0005 Å
• b: 13.4528 ± 0.0006 Å
• c: 15.99 ± 0.0009 Å
• α: 92.554 ± 0.002°
• β: 93.172 ± 0.002°
• γ: 113.872 ± 0.002°
• Cell volume: 2210.52 ± 0.19 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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: 0.0861
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No