Information card for entry 7217653

Structure parameters

• Formula: C38 H16 Cu F16 O4
• Calculated formula: C38 H16 Cu F16 O4
• SMILES: [Cu]12(OC(=CC(=[O]1)c1c(c(cc(c1F)F)F)F)c1c(c(cc(c1F)F)F)F)OC(=CC(=[O]2)c1c(c(cc(c1F)F)F)F)c1c(c(cc(c1F)F)F)F.c1(ccc(cc1)C)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: 29.351 ± 0.003 Å
• b: 10.5754 ± 0.0012 Å
• c: 21.985 ± 0.003 Å
• α: 90°
• β: 96.857 ± 0.001°
• γ: 90°
• Cell volume: 6775.3 ± 1.4 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: 0.0721
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No