Information card for entry 7243753

Structure parameters

• Formula: C56 H44 Cu F3 N4 O3 P2 S
• Calculated formula: C56 H44 Cu F3 N4 O3 P2 S
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)CN(c3ncccc3)C[P]1(c1ccccc1)c1ccccc1)[n]1ccc(c3c1c1[n]2ccc(c1cc3)c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: A series of luminescent Cu(i) complexes based on the diphosphine ligand and diimine ligand: weak intermolecular interactions, terahertz spectroscopy and photoproperties
• Authors of publication: Li, Zi-Xi; Kuang, Xiao-Nan; Wang, Guo; Zhu, Ning; Sun, Zhen-Zhou; Han, Hong-Liang; Yang, Yu-Ping; Li, Zhong-Feng; Xin, Xiu-Lan; Jin, Qiong-Hua; Ren, Zhi-Gang
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 47
• Pages of publication: 8323 - 8333
• a: 15.728 ± 0.0004 Å
• b: 13.5055 ± 0.0002 Å
• c: 24.0316 ± 0.0006 Å
• α: 90°
• β: 108.218 ± 0.003°
• γ: 90°
• Cell volume: 4848.8 ± 0.2 ų
• Cell temperature: 104.9 K
• Ambient diffraction temperature: 104.9 K
• Number of distinct elements: 8
• 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: 0.0574
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No