Information card for entry 2022095

Structure parameters

• Chemical name: 5-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine‒1,2,3,4-tetrafluoro-5,6-diiodobenzene (1/1)
• Formula: C20 H13 F4 I2 N3
• Calculated formula: C20 H13 F4 I2 N3
• SMILES: Ic1c(I)c(F)c(F)c(F)c1F.n1cc(cnc1)C#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: 9.3688 ± 0.0006 Å
• b: 11.4346 ± 0.0007 Å
• c: 12.0797 ± 0.0007 Å
• α: 62.075 ± 0.001°
• β: 82.31 ± 0.001°
• γ: 68.234 ± 0.001°
• Cell volume: 1060.63 ± 0.11 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: 0.0217
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes