Information card for entry 1556792

Structure parameters

• Chemical name: CS—AS-9‒11 4-I—F4-PhCHO oxime, 1,2-bis(4-pyridyl)ethane
• Formula: C19 H14 F4 I N3 O
• Calculated formula: C19 H14 F4 I N3 O
• SMILES: c1(c(F)c(F)c(I)c(F)c1F)/C=N/O.n1ccc(cc1)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: 6.2801 ± 0.0009 Å
• b: 11.2226 ± 0.0015 Å
• c: 26.846 ± 0.004 Å
• α: 90°
• β: 95.661 ± 0.004°
• γ: 90°
• Cell volume: 1882.9 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No