Information card for entry 2108035

Structure parameters

• Formula: C52 H26 Br F6 I6 N2 P
• Calculated formula: C52 H26 Br F6 I6 N2 P
• SMILES: c1(c(c(c(c(c1F)C#CI)F)C#CI)F)C#CI.N#CC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].c1(c(c(c(c(c1F)C#CI)F)C#CI)F)C#CI.N#CC
• 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: 10.5544 ± 0.0003 Å
• b: 16.4031 ± 0.0004 Å
• c: 30.8221 ± 0.0008 Å
• α: 90°
• β: 96.1095 ± 0.0012°
• γ: 90°
• Cell volume: 5305.8 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes