Information card for entry 2022096

Structure parameters

• Chemical name: 5-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine‒1,2,3,4-tetrafluoro-5,6-diiodobenzene‒benzene (1/1/1)
• Formula: C26 H19 F4 I2 N3
• Calculated formula: C26 H19 F4 I2 N3
• SMILES: Ic1c(I)c(F)c(F)c(F)c1F.n1cccnc1C#Cc1ccc(N(C)C)cc1.c1ccccc1
• 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: 7.2512 ± 0.0006 Å
• b: 20.6215 ± 0.0017 Å
• c: 17.1906 ± 0.0014 Å
• α: 90°
• β: 101.166 ± 0.001°
• γ: 90°
• Cell volume: 2521.9 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes