Information card for entry 7217412

Structure parameters

• Chemical name: TW-2-09 2-(2-pyrazinyl)-imidazole, I-(CF2)4-I
• Formula: C18 H12 F8 I2 N8
• Calculated formula: C18 H12 F8 I2 N8
• 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: 6.1488 ± 0.0007 Å
• b: 6.3967 ± 0.0007 Å
• c: 15.8942 ± 0.0019 Å
• α: 81.861 ± 0.004°
• β: 85.95 ± 0.004°
• γ: 72.388 ± 0.003°
• Cell volume: 589.59 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216668
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No