Information card for entry 7217647

Structure parameters

• Formula: C40 H16 Cu F20 O4
• Calculated formula: C40 H16 Cu F20 O4
• SMILES: Fc1c(F)c(C2=[O][Cu]3(OC(=C2)c2c(c(c(c(c2F)F)F)F)F)OC(=CC(=[O]3)c2c(F)c(F)c(F)c(F)c2F)c2c(c(c(c(c2F)F)F)F)F)c(c(c1F)F)F.Cc1cc(c(C)cc1C)C
• 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: 7.319 ± 0.003 Å
• b: 9.625 ± 0.003 Å
• c: 12.998 ± 0.005 Å
• α: 82.099 ± 0.004°
• β: 76.943 ± 0.004°
• γ: 88.95 ± 0.004°
• Cell volume: 883.4 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0368
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No