Information card for entry 2022603

Structure parameters

• Common name: Compound 1 (s21_30)
• Chemical name: 4-(2-Hydroxy-4-oxopent-2-en-3-yl)-1,3,5-trimethyl-1<i>H</i>-pyrazol-2-ium chloride
• Formula: C11 H17 Cl N2 O2
• Calculated formula: C11 H17 Cl N2 O2
• SMILES: [Cl-].O/C(=C(\C(=O)C)c1c([nH+]n(c1C)C)C)C
• 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: 8.77 ± 0.002 Å
• b: 11.658 ± 0.003 Å
• c: 23.843 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2437.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes