Information card for entry 2022605

Structure parameters

• Common name: Compound 3 (disordered, s21_32)
• Chemical name: 4-(2-Hydroxy-4-oxopent-2-en-3-yl)-1,3,5-trimethyl-1<i>H</i>-pyrazol-2-ium bromide–1,2,4,5-tetrafluoro-3,6-diiodobenzene–water (2/1/2)
• Formula: C14 H19 Br F2 I N2 O3
• Calculated formula: C14 H19 Br F2 I N2 O3
• Title of publication: Weaving a 2D net of hydrogen and halogen bonds: cocrystal of a pyrazolium bromide with tetrafluorodiiodobenzene
• Authors of publication: van Terwingen, Steven; Ebel, Ben; Wang, Ruimin; Englert, Ulli
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• a: 12.9151 ± 0.0002 Å
• b: 11.3061 ± 0.0002 Å
• c: 12.5239 ± 0.0002 Å
• α: 90°
• β: 90.6281 ± 0.0005°
• γ: 90°
• Cell volume: 1828.62 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes