Information card for entry 7232524

Structure parameters

• Formula: C22 H14 Br2 F4 N6 O2 Zn
• Calculated formula: C22 H14 Br2 F4 N6 O2 Zn
• Title of publication: Lone pair⋯π interaction versus σ-hole appearance in metal-bonded halogens
• Authors of publication: Khavasi, Hamid Reza; Rahimi, Narjes
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 18
• Pages of publication: 2929
• a: 13.6221 ± 0.0018 Å
• b: 5.507 ± 0.001 Å
• c: 16.919 ± 0.002 Å
• α: 90°
• β: 100.303 ± 0.011°
• γ: 90°
• Cell volume: 1248.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No