Information card for entry 7057165

Structure parameters

• Common name: (3-iodoethynylbenzoic acid)(DABCO)
• Chemical name: (3-iodoethynylbenzoic acid)(1,4-diazabicyclo[2.2.2]octane)
• Formula: C15 H17 I N2 O2
• Calculated formula: C15 H17 I N2 O2
• Title of publication: Mechanochemistry and cocrystallization of 3-iodoethynylbenzoic acid with nitrogen-containing heterocycles: concurrent halogen and hydrogen bonding
• Authors of publication: Szell, Patrick M. J.; Dragon, Julien; Zablotny, Scott; Harrigan, Stephen R.; Gabidullin, Bulat; Bryce, David L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 13
• Pages of publication: 10493
• a: 17.5218 ± 0.0008 Å
• b: 6.5563 ± 0.0003 Å
• c: 27.7452 ± 0.0012 Å
• α: 90°
• β: 107.586 ± 0.003°
• γ: 90°
• Cell volume: 3038.4 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No