Information card for entry 7248751

Structure parameters

• Formula: C42 H36 F20 Ni2 O14
• Calculated formula: C42 H36 F20 Ni2 O14
• 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
• a: 12.4777 ± 0.0005 Å
• b: 13.9837 ± 0.0004 Å
• c: 14.3744 ± 0.0005 Å
• α: 90°
• β: 102.552 ± 0.001°
• γ: 90°
• Cell volume: 2448.16 ± 0.15 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No