Information card for entry 7130478

Structure parameters

• Chemical name: bis(1-(4-pyridyl)butane-1,3-dionato)(pyridine)copper(II)1,4-diiodo-2,3,5,6-tetrafluorobenzene
• Formula: C29 H21 Cu F4 I2 N3 O4
• Calculated formula: C29 H21 Cu F4 I2 N3 O4
• Title of publication: Unprecedented {dz2-CuIIO4}⋯π-hole interactions: the case of a cocrystal of a Cu(ii) bis-β-diketonate complex with 1,4-diiodotetrafluoro-benzene
• Authors of publication: Blasi, Delia; Nicolai, Valentina; Gomila, Rosa M.; Mercandelli, Pierluigi; Frontera, Antonio; Carlucci, Lucia
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.3975 ± 0.0012 Å
• b: 13.8907 ± 0.0014 Å
• c: 18.5409 ± 0.0019 Å
• α: 90°
• β: 101.354 ± 0.001°
• γ: 90°
• Cell volume: 2877.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No