Information card for entry 1566790

Structure parameters

• Chemical name: 5-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine bis(1,2,3,5-tetrafluoro-4,6-diiodobenzene)
• Formula: C26 H13 F8 I4 N3
• Calculated formula: C26 H13 F8 I4 N3
• SMILES: Ic1c(F)c(I)c(F)c(F)c1F.n1cc(cnc1)C#Cc1ccc(N(C)C)cc1.Ic1c(F)c(I)c(F)c(F)c1F
• Title of publication: 5-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine–1,2,3,5-tetrafluoro-4,6-diiodobenzene (1/2)
• Authors of publication: Bosch, Eric; Bowling, Nathan P.
• Journal of publication: IUCrData
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 4
• Pages of publication: x220380
• a: 9.1574 ± 0.0005 Å
• b: 12.0339 ± 0.0006 Å
• c: 14.0667 ± 0.0007 Å
• α: 91.989 ± 0.001°
• β: 96.924 ± 0.001°
• γ: 102.996 ± 0.001°
• Cell volume: 1496.35 ± 0.13 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: 0.0229
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes