Information card for entry 2108033

Structure parameters

• Formula: C88 H40 Br2 F12 I12 P2
• Calculated formula: C87.996 H39.996 Br2 F12 I12 P1.9998
• Title of publication: 1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis
• Authors of publication: Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• a: 22.3941 ± 0.0015 Å
• b: 22.3941 ± 0.0015 Å
• c: 22.3941 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11230.5 ± 1.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes