Information card for entry 7217657

Structure parameters

• Formula: C44 H26 Cu F12 O6
• Calculated formula: C44 H26 Cu F12 O6
• SMILES: Fc1c(C2=CC(=[O][Cu]3(O2)OC(=CC(=[O]3)c2c(F)cc(F)cc2F)c2c(cc(cc2F)F)F)c2c(cc(cc2F)F)F)c(F)cc(F)c1.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: 7.126 ± 0.0015 Å
• b: 11.308 ± 0.002 Å
• c: 13.124 ± 0.003 Å
• α: 111.308 ± 0.002°
• β: 95.096 ± 0.002°
• γ: 100.13 ± 0.002°
• Cell volume: 956.3 ± 0.3 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: 0.033
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No