Information card for entry 7216663

Structure parameters

• Chemical name: TW-1-67 [2-(3-pyridyl)-imidazole], 4,4'-diiodo-F8-biphenyl
• Formula: C28 H14 F8 I2 N6
• Calculated formula: C28 H14 F8 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: 4.2333 ± 0.0003 Å
• b: 32.768 ± 0.002 Å
• c: 9.9627 ± 0.0008 Å
• α: 90°
• β: 93.76 ± 0.001°
• γ: 90°
• Cell volume: 1379.02 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No