Information card for entry 7216661

Structure parameters

• Chemical name: TW-2-27 [2-(3-pyridyl)-imidazole]2, 1,4-diiodotetrafluorobenzene
• Formula: C22 H14 F4 I2 N6
• Calculated formula: C22 H14 F4 I2 N6
• SMILES: Ic1c(F)c(c(I)c(c1F)F)F.c1(c2cnccc2)[nH]ccn1.c1(c2cnccc2)[nH]ccn1
• 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: 4.1462 ± 0.0003 Å
• b: 27.9646 ± 0.0017 Å
• c: 9.9124 ± 0.0006 Å
• α: 90°
• β: 100.094 ± 0.002°
• γ: 90°
• Cell volume: 1131.52 ± 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: 0.0301
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No