Information card for entry 2022092

Structure parameters

• Chemical name: 5,5'-Bipyrimidine–1,2,3,5-tetrafluoro-4,6-diiodobenzene (1/1)
• Formula: C14 H6 F4 I2 N4
• Calculated formula: C14 H6 F4 I2 N4
• SMILES: Ic1c(F)c(I)c(F)c(F)c1F.n1cc(cnc1)c1cncnc1
• 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: 10.4617 ± 0.001 Å
• b: 6.4681 ± 0.0006 Å
• c: 23.966 ± 0.002 Å
• α: 90°
• β: 100.069 ± 0.001°
• γ: 90°
• Cell volume: 1596.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes