Information card for entry 7232905

Structure parameters

• Formula: C54 H40 Cu F3 N4 O4 P2 S
• Calculated formula: C54 H40 Cu F3 N4 O4 P2 S
• Title of publication: New discovery in crystallography: correlation of terahertz time-domain spectra with crystal structures and photoluminescence properties of mononuclear/binuclear diimine–Cu(i)-phosphine complexes
• Authors of publication: Zhu, Ning; Wang, Guo; Lin, Sen; Li, Zhong-Feng; Xin, Xiu-Lan; Yang, Yu-Ping; Liu, Min; Jin, Qiong-Hua
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 29
• Pages of publication: 4275
• a: 10.2578 ± 0.0003 Å
• b: 12.8635 ± 0.0004 Å
• c: 19.4889 ± 0.0005 Å
• α: 73.352 ± 0.002°
• β: 83.084 ± 0.002°
• γ: 87.362 ± 0.003°
• Cell volume: 2445.68 ± 0.12 ų
• Cell temperature: 109.8 K
• Ambient diffraction temperature: 109.8 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: 0.0735
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No