Information card for entry 1556789

Structure parameters

• Chemical name: SD-1‒20-12‒7 4-Br—F4-PhOH, 2,3,5,6-Me4-pyrazine
• Formula: C14 H13 Br F4 N2 O
• Calculated formula: C14 H13 Br F4 N2 O
• SMILES: c1(O)c(F)c(F)c(Br)c(F)c1F.n1c(c(nc(c1C)C)C)C
• 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: 4.4175 ± 0.0004 Å
• b: 12.5878 ± 0.0013 Å
• c: 13.4274 ± 0.0014 Å
• α: 80.827 ± 0.004°
• β: 82.672 ± 0.003°
• γ: 87.809 ± 0.004°
• Cell volume: 730.96 ± 0.13 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: 0.0681
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.137
• 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