Information card for entry 7106253

Structure parameters

• Common name: P59 2-aminopyrazine, 4-bromotetrafluorobenzoic acid
• Chemical name: P59 2-aminopyrazine, 4-bromotetrafluorobenzoic acid
• Formula: C11 H6 Br F4 N3 O2
• Calculated formula: C11 H6 Br F4 N3 O2
• Title of publication: Facile synthesis and supramolecular chemistry of hydrogen bond/halogen bond-driven multi-tasking tectons
• Authors of publication: Christer B. Aakeroy; Prashant D. Chopade; Claudia Ganser; John Desper
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 4688
• a: 10.6236 ± 0.0004 Å
• b: 10.6899 ± 0.0004 Å
• c: 22.3295 ± 0.0009 Å
• α: 84.593 ± 0.002°
• β: 76.279 ± 0.002°
• γ: 90.002 ± 0.002°
• Cell volume: 2451.87 ± 0.17 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: 0.0675
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No