Information card for entry 7217645

Structure parameters

• Formula: C44 H18 Cu F20 O6
• Calculated formula: C44 H18 Cu F20 O6
• SMILES: C1=C(O[Cu]2([O]=C1c1c(c(c(c(c1F)F)F)F)F)OC(=CC(=[O]2)c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F)c1c(F)c(F)c(F)c(c1F)F.O(c1ccccc1)C.O(c1ccccc1)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: 7.702 ± 0.0019 Å
• b: 11.163 ± 0.003 Å
• c: 11.884 ± 0.003 Å
• α: 106.861 ± 0.002°
• β: 92.79 ± 0.002°
• γ: 94.258 ± 0.002°
• Cell volume: 972.5 ± 0.4 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: 0.03
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No