Information card for entry 7057167

Structure parameters

• Common name: (3-iodoethynylbenzoic acid)(urotropin)
• Chemical name: (3-iodoethynylbenzoic acid)(hexamethylenetetramine)
• Formula: C15 H17 I N4 O2
• Calculated formula: C15 H17 I N4 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: 14.465 ± 0.005 Å
• b: 16.493 ± 0.005 Å
• c: 6.958 ± 0.002 Å
• α: 90°
• β: 101.304 ± 0.004°
• γ: 90°
• Cell volume: 1627.8 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1813
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.2343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No