Information card for entry 7216671

Structure parameters

• Chemical name: TW-1-69 [2-(2-pyrazinyl)-imidazole]2, 4,4'-diiodo-F8-biphenyl
• Formula: C26 H12 F8 I2 N8
• Calculated formula: C26 H12 F8 I2 N8
• SMILES: [nH]1c(ncc1)c1nccnc1.[nH]1c(ncc1)c1nccnc1.c1(I)c(F)c(F)c(c(F)c1F)c1c(c(c(I)c(c1F)F)F)F
• 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: 7.6527 ± 0.0004 Å
• b: 12.7331 ± 0.0007 Å
• c: 15.4446 ± 0.0009 Å
• α: 67.32 ± 0.001°
• β: 88.558 ± 0.002°
• γ: 81.616 ± 0.001°
• Cell volume: 1372.95 ± 0.13 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: 0.0234
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No