Information card for entry 1556786

Structure parameters

• Chemical name: SD—A-1‒4 4-I—F4-PhCOOH, 4-benzoylpyridine
• Formula: C31 H19 F4 I N2 O4
• Calculated formula: C31 H19 F4 I N2 O4
• SMILES: Ic1c(c(c(c(c1F)F)C(=O)O)F)F.O=C(c1ccccc1)c1ccncc1.c1cc(C(=O)c2ccccc2)ccn1
• 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: 25.216 ± 0.002 Å
• b: 6.0746 ± 0.0005 Å
• c: 19.0419 ± 0.0016 Å
• α: 90°
• β: 107.453 ± 0.003°
• γ: 90°
• Cell volume: 2782.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.213
• Weighted residual factors for all reflections included in the refinement: 0.2173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No