Information card for entry 4508292

Structure parameters

• Chemical name: PC-4-43-6 1-bromo-4-iodotetrafluorobenzene, (2,3,5,6-tetramethylpyrazine)2
• Formula: C22 H24 Br F4 I N4
• Calculated formula: C22 H24 Br F4 I N4
• 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: 7.082 ± 0.0004 Å
• b: 9.4394 ± 0.0005 Å
• c: 9.9426 ± 0.0006 Å
• α: 70.354 ± 0.002°
• β: 69.519 ± 0.002°
• γ: 83.639 ± 0.002°
• Cell volume: 586.38 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No