Information card for entry 7057168

Structure parameters

• Common name: (3-iodoethynylbenzoic acid)(piperazine)
• Chemical name: (3-iodoethynylbenzoate)(piperazinium)
• Formula: C13 H15 I N2 O2
• Calculated formula: C13 H15 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: 15.272 ± 0.0004 Å
• b: 6.6017 ± 0.0002 Å
• c: 28.5827 ± 0.0009 Å
• α: 90°
• β: 104.971 ± 0.001°
• γ: 90°
• Cell volume: 2783.93 ± 0.14 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: 0.0355
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.361
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No