Information card for entry 7707687

Structure parameters

• Formula: C46 H40 Cu F3 N6 O4 P2 S
• Calculated formula: C46 H40 Cu F3 N6 O4 P2 S
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)CN(C[P]1(c1ccccc1)c1ccccc1)c1ncccc1)[n]1c3c4[n]2cccc4c2nc[nH]c2c3ccc1.S(=O)(=O)([O-])C(F)(F)F.OC
• Title of publication: A new application of terahertz time-domain absorption spectra in luminescent complexes: characterization of the C-Hπ weak interactions in Cu(I) complexes.
• Authors of publication: Sun, Zhen-Zhou; Zhu, Ning; Pan, Xun; Wang, Guo; Li, Zhong-Feng; Xin, Xiu-Lan; Han, Hong-Liang; Feng, Yue-Bing; Jin, Qiong-Hua; Yang, Yu-Ping; Yang, Wei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 29
• Pages of publication: 10214 - 10224
• a: 8.82 ± 0.0002 Å
• b: 13.0493 ± 0.0004 Å
• c: 19.3364 ± 0.0003 Å
• α: 96.339 ± 0.002°
• β: 95.314 ± 0.001°
• γ: 102.62 ± 0.002°
• Cell volume: 2142.78 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1707
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No