Information card for entry 7217654

Structure parameters

• Formula: C44 H22 Cu F16 O4
• Calculated formula: C44 H22 Cu F16 O4
• SMILES: c1(c(cc(c(c1C1=CC(=[O][Cu]2(O1)OC(=CC(=[O]2)c1c(F)c(F)cc(F)c1F)c1c(c(cc(c1F)F)F)F)c1c(F)c(F)cc(c1F)F)F)F)F)F.c1ccccc1C.c1ccccc1C
• 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: 8.0572 ± 0.0014 Å
• b: 23.306 ± 0.004 Å
• c: 10.5652 ± 0.0018 Å
• α: 90°
• β: 105.83 ± 0.002°
• γ: 90°
• Cell volume: 1908.7 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.038
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No