Information card for entry 7057347

Structure parameters

• Formula: C18 H14 F4 I2 N2
• Calculated formula: C18 H14 F4 I2 N2
• Title of publication: Comparison of isomericmeta- andpara-diiodotetrafluorobenzene as halogen bond donors in crystal engineering
• Authors of publication: Bedeković, Nikola; Stilinović, Vladimir; Friščić, Tomislav; Cinčić, Dominik
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 13
• Pages of publication: 10584
• a: 11.278 ± 0.002 Å
• b: 5.5135 ± 0.0012 Å
• c: 15.65 ± 0.003 Å
• α: 90°
• β: 93.572 ± 0.016°
• γ: 90°
• Cell volume: 971.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No