Information card for entry 2019676

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 <i>n</i>-solvate
• Formula: C38 H12 Cu F20 O4
• Calculated formula: C38 H12 Cu F20 O4
• SMILES: Fc1c(c(c(c(c1C1=CC(=[O][Cu]2(OC(=CC(=[O]2)c2c(F)c(F)c(F)c(F)c2F)c2c(c(c(c(c2F)F)F)F)F)O1)c1c(F)c(F)c(F)c(F)c1F)F)F)F)F.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: 11.1299 ± 0.001 Å
• b: 13.1194 ± 0.0012 Å
• c: 23.797 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3474.8 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes