Information card for entry 2019677

Structure parameters

• Chemical name: Bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>']copper(II) <i>p</i>-xylene disolvate
• Formula: C46 H22 Cu F20 O4
• Calculated formula: C46 H22 Cu F20 O4
• SMILES: c1(c(c(c(c(c1C1=CC(=[O][Cu]2(O1)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(F)c1F)F)F)F)F)F.c1(ccc(cc1)C)C.c1(ccc(cc1)C)C
• Title of publication: Three <i>p</i>-xylene-solvated pseudopolymorphs of bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato]copper(II)
• Authors of publication: Hori, Akiko; Nakajima, Kyosuke; Yuge, Hidetaka
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 960 - 964
• a: 7.5688 ± 0.0004 Å
• b: 11.8976 ± 0.0006 Å
• c: 12.2578 ± 0.0006 Å
• α: 90.7758 ± 0.0005°
• β: 99.1187 ± 0.0005°
• γ: 105.847 ± 0.0005°
• Cell volume: 1046.57 ± 0.09 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0275
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes