Information card for entry 2022094

Structure parameters

• Chemical name: 2-{[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: Ic1c(F)c(I)c(F)c(F)c1F.n1cccnc1C#Cc1ccc(N(C)C)cc1
• 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: 9.174 ± 0.0007 Å
• b: 14.0178 ± 0.001 Å
• c: 17.5605 ± 0.0013 Å
• α: 100.065 ± 0.001°
• β: 95.285 ± 0.001°
• γ: 107.225 ± 0.001°
• Cell volume: 2098.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes