Information card for entry 2022093

Structure parameters

• Chemical name: 5-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine‒1,2,3,5-tetrafluoro-4,6-diiodobenzene (1/1)
• Formula: C20 H13 F4 I2 N3
• Calculated formula: C20 H13 F4 I2 N3
• SMILES: c1ncc(C#Cc2ccc(cc2)N(C)C)cn1.Fc1c(I)c(F)c(F)c(F)c1I
• 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: 6.9939 ± 0.0005 Å
• b: 13.64 ± 0.001 Å
• c: 11.2299 ± 0.0008 Å
• α: 90°
• β: 94.26 ± 0.001°
• γ: 90°
• Cell volume: 1068.34 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0187
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.0433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes