Information card for entry 7217406

Structure parameters

• Chemical name: TW-1-57 [2-(3-pyridyl)-imidazole]2, 1,3,5-F3-2,4,6-I3-benzene
• Formula: C22 H14 F3 I3 N6
• Calculated formula: C22 H14 F3 I3 N6
• SMILES: Ic1c(F)c(I)c(c(I)c1F)F.c1(c2cnccc2)[nH]ccn1.c1(c2cnccc2)[nH]ccn1
• Title of publication: The structural landscape of heteroaryl-2-imidazoles: competing halogen- and hydrogen-bond interactions
• Authors of publication: Aakeröy, Christer B.; Wijethunga, Tharanga K.; Haj, Mohammad Abul; Desper, John; Moore, Curtis
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 31
• Pages of publication: 7218
• a: 32.4147 ± 0.0016 Å
• b: 9.9354 ± 0.0005 Å
• c: 7.4776 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2408.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216662
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No