Information card for entry 1556798

Structure parameters

• Chemical name: SD-1‒20-12‒6 (4-Br—F4-PhOH)2, 4,4-bipyridyl
• Formula: C22 H10 Br2 F8 N2 O2
• Calculated formula: C22 H10 Br2 F8 N2 O2
• SMILES: c1cc(ccn1)c1ccncc1.c1(c(c(F)c(Br)c(c1F)F)F)O.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: 13.6342 ± 0.0015 Å
• b: 5.8333 ± 0.0006 Å
• c: 13.3118 ± 0.0014 Å
• α: 90°
• β: 90.944 ± 0.007°
• γ: 90°
• Cell volume: 1058.58 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No