Information card for entry 7713894

Structure parameters

• Formula: C57 H47 Cu F6 N3 O P3
• Calculated formula: C57 H47 Cu F6 N3 O P3
• SMILES: [Cu]12([P](c3c(Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4)cccc3)(c1ccccc1)c1ccccc1)[n]1c(N3c4c(N(C=23)Cc2ccccc2)cc(c(c4)C)C)cccc1.[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: 16.0047 ± 0.0008 Å
• b: 16.1808 ± 0.0007 Å
• c: 19.8413 ± 0.0009 Å
• α: 90°
• β: 106.624 ± 0.002°
• γ: 90°
• Cell volume: 4923.5 ± 0.4 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No