Information card for entry 7248750

Structure parameters

• Formula: C38 H16 Cu2 F20 O8
• Calculated formula: C38 H16 Cu2 F20 O8
• SMILES: c1(c(c(c(c(c1C1=[O][Cu]23([O]4C(=C1)C=C(c1c(c(c(c(c1F)F)F)F)F)O[Cu]14([O]=C(C=C([O]31)C=C(c1c(c(c(c(c1F)F)F)F)F)O2)c1c(c(c(c(c1F)F)F)F)F)[OH]CC)[OH]CC)F)F)F)F)F
• Title of publication: Selective recognition and reversible encapsulation of tetrameric alcohol clusters via hydrogen bonds using a perfluorinated dinuclear nickel(ii) complex
• Authors of publication: Habuka, Yusuke; Usui, Hirotomo; Okawa, Mizuki; Shinohara, Takanori; Yuge, Hidetaka; Mao, Yuchen; Gong, Jin; Richards, Gary J.; Hori, Akiko
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 23
• Pages of publication: 3014 - 3020
• a: 10.605 ± 0.002 Å
• b: 13.738 ± 0.003 Å
• c: 13.967 ± 0.003 Å
• α: 98.221 ± 0.002°
• β: 94.599 ± 0.002°
• γ: 99.35 ± 0.002°
• Cell volume: 1976 ± 0.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No