Information card for entry 7216667

Structure parameters

• Chemical name: TW-1-68 [2-(2-pyridyl)-imidazole]2, 4,4'-diiodo-F8-biphenyl
• Formula: C28 H14 F8 I2 N6
• Calculated formula: C28 H14 F8 I2 N6
• SMILES: Ic1c(c(c(c(c1F)F)c1c(c(c(I)c(c1F)F)F)F)F)F.c1(c2ccccn2)[nH]ccn1.c1(c2ccccn2)[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: 24.4359 ± 0.0012 Å
• b: 7.2667 ± 0.0004 Å
• c: 16.3695 ± 0.0008 Å
• α: 90°
• β: 109.713 ± 0.001°
• γ: 90°
• Cell volume: 2736.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No