Information card for entry 7232908

Structure parameters

• Formula: C53 H36 Cu F3 N4 O6 P2 S
• Calculated formula: C53 H40 Cu F3 N4 O6 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: 10.698 ± 0.0007 Å
• b: 12.5061 ± 0.0005 Å
• c: 19.6636 ± 0.001 Å
• α: 83.046 ± 0.004°
• β: 77.092 ± 0.005°
• γ: 70.657 ± 0.005°
• Cell volume: 2416.4 ± 0.2 ų
• Cell temperature: 104.2 K
• Ambient diffraction temperature: 104.2 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: 0.0705
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No