Information card for entry 2108037

Structure parameters

• Formula: C31 H24 Br F2 P
• Calculated formula: C31 H24 Br F2 P
• SMILES: [Br-].[P+](C(c1ccc(F)cc1)c1ccc(F)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 10.7103 ± 0.0004 Å
• b: 18.0967 ± 0.0006 Å
• c: 13.6486 ± 0.0005 Å
• α: 90°
• β: 96.2767 ± 0.0017°
• γ: 90°
• Cell volume: 2629.53 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes