Information card for entry 2243391

Structure parameters

• Chemical name: Bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato]copper(II) 3,4-ethylenedioxythiophene trisolvate
• Formula: C48 H20 Cu F20 O10 S3
• Calculated formula: C48 H20 Cu F20 O10 S3
• Title of publication: Co-crystal structure, Hirshfeld surface analysis and DFT studies of 3,4-ethylenedioxythiophene solvated bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato]copper(II)
• Authors of publication: Habuka, Yusuke; Takeuchi, Emily Ami; Hori, Akiko
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• Pages of publication: 820 - 825
• a: 7.7343 ± 0.0003 Å
• b: 46.8973 ± 0.0016 Å
• c: 13.258 ± 0.0005 Å
• α: 90°
• β: 99.211 ± 0.001°
• γ: 90°
• Cell volume: 4746.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0537
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes