Information card for entry 2022091

Structure parameters

• Chemical name: 1,2-Bis(pyrimidin-5-yl)ethyne‒1,2,3,5-tetrafluoro-4,6-diiodobenzene (1/1)
• Formula: C16 H6 F4 I2 N4
• Calculated formula: C16 H6 F4 I2 N4
• SMILES: Ic1c(F)c(I)c(F)c(F)c1F.n1cc(cnc1)C#Cc1cncnc1
• Title of publication: Ditopic halogen bonding with bipyrimidines and activated pyrimidines
• Authors of publication: Nwachukwu, Chideraa I.; Patton, Leanna J.; Bowling, Nathan P.; Bosch, Eric
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• a: 27.2812 ± 0.0012 Å
• b: 6.21 ± 0.0003 Å
• c: 20.9742 ± 0.0009 Å
• α: 90°
• β: 106.931 ± 0.001°
• γ: 90°
• Cell volume: 3399.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0219
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes