Information card for entry 2108036

Structure parameters

• Formula: C45 H27 Br F5 I3 N P
• Calculated formula: C45 H27 Br F5 I3 N P
• 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: 10.7807 ± 0.0005 Å
• b: 28.8937 ± 0.0012 Å
• c: 14.89 ± 0.0006 Å
• α: 90°
• β: 93.368 ± 0.002°
• γ: 90°
• Cell volume: 4630.1 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes