Information card for entry 1556800

Structure parameters

• Chemical name: CS—AP-11‒16 pyrazine 1-oxide, 4-I—F4-PhOH
• Formula: C10 H5 F4 I N2 O2
• Calculated formula: C10 H5 F4 I N2 O2
• SMILES: n1(=O)ccncc1.c1(O)c(F)c(F)c(I)c(F)c1F
• 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: 11.701 ± 0.002 Å
• b: 4.6121 ± 0.0009 Å
• c: 21.594 ± 0.004 Å
• α: 90°
• β: 103.591 ± 0.006°
• γ: 90°
• Cell volume: 1132.7 ± 0.4 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: 0.0287
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No