Information card for entry 7244263

Structure parameters

• Formula: C45 H40 Cl Cu N4 O4 P2
• Calculated formula: C45 H40 Cl Cu N4 O4 P2
• SMILES: [Cu]12([P](CN(c3ncccc3)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1c(ccc3c1c1[n]2c(ccc1cc3)C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Designing luminescent diimine-Cu(i)–phosphine complexes by tuning N-ligand and counteranions: correlation of weak interactions, luminescence and THz absorption spectra
• Authors of publication: Sun, Zhen-Zhou; Zhu, Ning; Pan, Xun; Hu, Fu-Zhen; Wang, Guo; Yang, Yu-Ping; Qiu, Qi-Ming; Li, Zhong-Feng; Xin, Xiu-Lan; Liu, Jian-Ming; Li, Xiao-Qi; Jin, Qiong-Hua; Ren, Zhi-Gang; Zhou, Qing-Li
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 24.6439 ± 0.0003 Å
• b: 10.20305 ± 0.00013 Å
• c: 31.8756 ± 0.0004 Å
• α: 90°
• β: 98.5114 ± 0.0011°
• γ: 90°
• Cell volume: 7926.62 ± 0.17 ų
• Cell temperature: 99.97 ± 0.1 K
• Ambient diffraction temperature: 99.97 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No