Information card for entry 7244920

Structure parameters

• Chemical name: hemikis(1,2,4,5-tetrachloro-3,6-diiodobenzene) methyl 4-[(1E)-2-(pyridin-4-yl)ethenyl]benzoate
• Formula: C18 H13 Cl2 I N O2
• Calculated formula: C18 H13 Cl2 I N O2
• Title of publication: Cooperative non-covalent interactions and synthetic feed as driving forces to structural diversity within organic co-crystals containing isosteric perhalobenzenes
• Authors of publication: Bosch, Eric; Ferrence, Gregory M.; Powell, Conrad; Unruh, Daniel K.; Krueger, Herman R.; Groeneman, Ryan
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 8.2756 ± 0.0002 Å
• b: 10.2186 ± 0.0003 Å
• c: 11.8757 ± 0.0004 Å
• α: 114.572 ± 0.001°
• β: 92.194 ± 0.002°
• γ: 107.358 ± 0.002°
• Cell volume: 856.35 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0185
• Residual factor for significantly intense reflections: 0.0162
• Weighted residual factors for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections included in the refinement: 0.0388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No