Information card for entry 7217656

Structure parameters

• Formula: C42 H22 Cu F12 O4
• Calculated formula: C42 H22 Cu F12 O4
• SMILES: c1(cc(cc(c1C1=CC(=[O][Cu]2(O1)OC(=CC(=[O]2)c1c(F)cc(F)cc1F)c1c(cc(cc1F)F)F)c1c(F)cc(F)cc1F)F)F)F.c1ccccc1.c1ccccc1
• Title of publication: Guest-adjusted encapsulation and thermal studies of non-porous mononuclear Cu(ii) coordination complexes through electrostatic interactions induced by fluorine substitution
• Authors of publication: Hori, Akiko; Nakajima, Kyosuke; Akimoto, Yuuki; Naganuma, Kohei; Yuge, Hidetaka
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 37
• Pages of publication: 8805
• a: 8.706 ± 0.0014 Å
• b: 17.782 ± 0.003 Å
• c: 23.038 ± 0.004 Å
• α: 90°
• β: 99.888 ± 0.002°
• γ: 90°
• Cell volume: 3513.5 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No