Information card for entry 7216664

Structure parameters

• Chemical name: TW-1-47 [2-(3-pyridyl)-imidazole]2, 1-bromo-4-iodotetrafluorobenzene
• Formula: C22 H14 Br F4 I N6
• Calculated formula: C22 H14 Br F4 I 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: 4.0019 ± 0.0011 Å
• b: 28.546 ± 0.008 Å
• c: 9.972 ± 0.003 Å
• α: 90°
• β: 98.464 ± 0.008°
• γ: 90°
• Cell volume: 1126.8 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.1276
• Residual factor for significantly intense reflections: 0.1103
• Weighted residual factors for significantly intense reflections: 0.2375
• Weighted residual factors for all reflections included in the refinement: 0.2432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.348
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No