Information card for entry 1556790

Structure parameters

• Chemical name: SD-1‒22-2‒5 4-Br—F4-PhCOOH, 1,2-bis(4-pyridyl)ethane
• Formula: C19 H13 Br F4 N2 O2
• Calculated formula: C19 H13 Br F4 N2 O2
• SMILES: Brc1c(c(c(c(c1F)F)C(=O)[O-])F)F.c1cc(cc[nH+]1)CCc1ccncc1
• 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: 4.8727 ± 0.0003 Å
• b: 10.7621 ± 0.0007 Å
• c: 16.595 ± 0.001 Å
• α: 87.808 ± 0.002°
• β: 85.332 ± 0.002°
• γ: 83.646 ± 0.002°
• Cell volume: 861.66 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No