Information card for entry 7244918

Structure parameters

• Chemical name: (1,2,4,5-tetrafluoro-3,6-diiodobenzene) methyl 4-[(1E)-2-(pyridin-4-yl)ethenyl]benzoate
• Formula: C21 H13 F4 I2 N O2
• Calculated formula: C21 H13 F4 I2 N O2
• SMILES: c1(I)c(F)c(F)c(I)c(F)c1F.c1cnccc1/C=C/c1ccc(cc1)C(=O)OC
• 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: 16.394 ± 0.001 Å
• b: 6.4768 ± 0.0004 Å
• c: 38.606 ± 0.002 Å
• α: 90°
• β: 93.249 ± 0.003°
• γ: 90°
• Cell volume: 4092.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0396
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections included in the refinement: 0.0477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No