Information card for entry 1556802

Structure parameters

• Chemical name: SD-1‒8-1‒10 4-I—F4-PhCOOH, pyrazine 1-oxide
• Formula: C11 H5 F4 I N2 O3
• Calculated formula: C11 H5 F4 I N2 O3
• SMILES: c1n(ccnc1)=O.O=C(O)c1c(c(c(I)c(F)c1F)F)F
• 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: 4.2485 ± 0.0003 Å
• b: 11.6204 ± 0.0008 Å
• c: 13.8288 ± 0.001 Å
• α: 110.206 ± 0.002°
• β: 95.97 ± 0.001°
• γ: 98.531 ± 0.001°
• Cell volume: 624.68 ± 0.08 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: 0.0186
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No