Information card for entry 7217404

Structure parameters

• Formula: C22 H14 F4 I2 N6
• Calculated formula: C22 H14 F4 I2 N6
• SMILES: c1(I)c(c(c(c(c1F)F)F)F)I.c1cnc(c2cnccc2)[nH]1.c1cnc(c2cnccc2)[nH]1
• 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: 10.0009 ± 0.0013 Å
• b: 28.964 ± 0.004 Å
• c: 4.1036 ± 0.0006 Å
• α: 90°
• β: 100.997 ± 0.002°
• γ: 90°
• Cell volume: 1166.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 8
• Hermann-Mauguin space group symbol: C 1 m 1
• Hall space group symbol: C -2y
• Residual factor for all reflections: 0.0221
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216660
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No