Information card for entry 7232899

Structure parameters

• Formula: C52 H42 Cu F3 N4 O4 P2 S
• Calculated formula: C52 H42 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: 12.2512 ± 0.001 Å
• b: 18.0542 ± 0.0015 Å
• c: 20.8644 ± 0.0015 Å
• α: 90°
• β: 96.61 ± 0.007°
• γ: 90°
• Cell volume: 4584.2 ± 0.6 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No