Information card for entry 4508295

Structure parameters

• Chemical name: J1 1-bromo-4-iodotetrafluorobenzene, 4,4'-bipyridyl-1-oxide
• Formula: C16 H8 Br F4 I N2 O
• Calculated formula: C16 H8 Br F4 I N2 O
• 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: 4.0681 ± 0.0003 Å
• b: 13.2198 ± 0.0009 Å
• c: 16.416 ± 0.0011 Å
• α: 107.014 ± 0.004°
• β: 91.675 ± 0.003°
• γ: 98.09 ± 0.004°
• Cell volume: 833.49 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No