Information card for entry 1556793

Structure parameters

• Chemical name: SD-1–8-1–7 4-I—F4-PhCOOH, 2,3,5,6-Me4-pyrazine
• Formula: C15 H13 F4 I N2 O2
• Calculated formula: C15 H13 F4 I N2 O2
• SMILES: Ic1c(c(c(C(=O)O)c(c1F)F)F)F.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: 17.5616 ± 0.001 Å
• b: 14.8078 ± 0.0009 Å
• c: 6.1199 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1591.47 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No