Information card for entry 7057166

Structure parameters

• Chemical name: (3-(iodoethynylpyridine)(2,3,5,6-tetramethylpyrazine)
• Formula: C26 H22 I2 N2 O4
• Calculated formula: C26 H22 I2 N2 O4
• 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: 7.7194 ± 0.0006 Å
• b: 9.1772 ± 0.001 Å
• c: 19.1992 ± 0.0015 Å
• α: 83.624 ± 0.001°
• β: 88.739 ± 0.001°
• γ: 70.977 ± 0.001°
• Cell volume: 1277.7 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No