Information card for entry 7232526

Structure parameters

• Formula: C22 H14 F4 I2 N6 O2 Zn
• Calculated formula: C22 H14 F4 I2 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: 8.1277 ± 0.0008 Å
• b: 12.0713 ± 0.0016 Å
• c: 25.815 ± 0.002 Å
• α: 90°
• β: 95.384 ± 0.007°
• γ: 90°
• Cell volume: 2521.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No