Information card for entry 7217403

Structure parameters

• Chemical name: TW-2-07 [2-(3-pyridyl)-imidazole]2, I-(CF2)4-I
• Formula: C20 H14 F8 I2 N6
• Calculated formula: C20 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: 14.35 ± 0.0009 Å
• b: 8.7642 ± 0.0005 Å
• c: 9.9637 ± 0.0006 Å
• α: 90°
• β: 106.551 ± 0.002°
• γ: 90°
• Cell volume: 1201.18 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216659
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No