Information card for entry 7057163

Structure parameters

• Common name: 3-iodoethynylbenzoic acid
• Chemical name: 3-(iodoethynyl)benzoic acid
• Formula: C9 H5 I O2
• Calculated formula: C9 H5 I 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: 4.7508 ± 0.0004 Å
• b: 28.73 ± 0.002 Å
• c: 6.563 ± 0.0005 Å
• α: 90°
• β: 92.119 ± 0.005°
• γ: 90°
• Cell volume: 895.17 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No