Information card for entry 7217409

Structure parameters

• Chemical name: TW-2-13 [2-(2-pyridyl)-imidazole]3, I-(CF2)6-I
• Formula: C30 H21 F12 I2 N9
• Calculated formula: C30 H21 F12 I2 N9
• 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: 5.1393 ± 0.0006 Å
• b: 11.0259 ± 0.0012 Å
• c: 15.2795 ± 0.0017 Å
• α: 92.084 ± 0.003°
• β: 91.221 ± 0.003°
• γ: 100.093 ± 0.003°
• Cell volume: 851.52 ± 0.17 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: 0.0391
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.257
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7216665
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No