Information card for entry 1556799

Structure parameters

• Chemical name: SD-1‒20-12‒5, 4-Br—F4-PhOH, 1,2-bis(4-pyridyl)ethane
• Formula: C24 H14 Br2 F8 N2 O2
• Calculated formula: C24 H14 Br2 F8 N2 O2
• SMILES: Brc1c(c(c(c(c1F)F)O)F)F.c1nccc(c1)CCc1ccncc1.Brc1c(c(c(c(c1F)F)O)F)F
• Title of publication: A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.
• Authors of publication: Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John
• Journal of publication: IUCrJ
• Year of publication: 2015
• Journal volume: 2
• Journal issue: Pt 5
• Pages of publication: 498 - 510
• a: 25.9125 ± 0.0016 Å
• b: 4.6925 ± 0.0003 Å
• c: 20.0909 ± 0.0012 Å
• α: 90°
• β: 103.464 ± 0.003°
• γ: 90°
• Cell volume: 2375.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0591
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1085
• 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: No