Information card for entry 7243755

Structure parameters

• Formula: C55 H44 Cl Cu N4 O4 P2
• Calculated formula: C55 H43 Cl Cu N4 O4 P2
• SMILES: [Cu]12([P](CN(c3ccccn3)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1c3c4[n]2ccc(c4ccc3c(c2ccccc2)cc1)c1ccccc1.Cl(=O)(=O)(=O)[O-]
• 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: 16.0954 ± 0.0006 Å
• b: 13.4388 ± 0.0004 Å
• c: 23.1216 ± 0.0009 Å
• α: 90°
• β: 107.221 ± 0.004°
• γ: 90°
• Cell volume: 4777.1 ± 0.3 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.2205
• Weighted residual factors for all reflections included in the refinement: 0.2279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No