Information card for entry 4508293

Structure parameters

• Chemical name: PC-4-45-6 1-I-4-(4-Br-F4-phenyl)-F4-benzene, 2,3,5,6-Me4-pyridine
• Formula: C20 H12 Br F8 I N2
• Calculated formula: C20 H12 Br F8 I N2
• Title of publication: Establishing a Hierarchy of Halogen Bonding by Engineering Crystals without Disorder
• Authors of publication: Aaker Christer B.; Chopade, Prashant D.; Desper, John
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 4145
• a: 13.6678 ± 0.0007 Å
• b: 13.8355 ± 0.0008 Å
• c: 11.3735 ± 0.0006 Å
• α: 90°
• β: 104.064 ± 0.002°
• γ: 90°
• Cell volume: 2086.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No