Information card for entry 7216657

Structure parameters

• Chemical name: TW-1-107 [2-(4-pyridyl)-imidazole]2, 1,4-diiodotetrafluorobenzene
• Formula: C22 H14 F4 I2 N6
• Calculated formula: C22 H14 F4 I2 N6
• 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: 12.972 ± 0.0011 Å
• b: 5.0426 ± 0.0004 Å
• c: 17.0878 ± 0.0015 Å
• α: 90°
• β: 92.47 ± 0.004°
• γ: 90°
• Cell volume: 1116.72 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No