Information card for entry 7217658

Structure parameters

• Formula: C38 H20 Cu F12 O4
• Calculated formula: C38 H20 Cu F12 O4
• SMILES: [Cu]12(OC(=CC(=[O]2)c2c(cc(cc2F)F)F)c2c(cc(cc2F)F)F)OC(=CC(=[O]1)c1c(cc(cc1F)F)F)c1c(cc(cc1F)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: 7.4012 ± 0.0005 Å
• b: 25.6642 ± 0.0016 Å
• c: 17.3466 ± 0.0011 Å
• α: 90°
• β: 93.996 ± 0.001°
• γ: 90°
• Cell volume: 3286.9 ± 0.4 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: 0.0595
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No