Information card for entry 7106257

Structure parameters

• Common name: PC-4-7d 2-amino-3,5-dibromopyrazine, 4-Br-F4-PhCOOH
• Chemical name: PC-4-7d 2-amino-3,5-dibromopyrazine, 4-Br-F4-PhCOOH
• Formula: C11 H4 Br3 F4 N3 O2
• Calculated formula: C11 H4 Br3 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: 15.2443 ± 0.0014 Å
• b: 13.9577 ± 0.0016 Å
• c: 21.995 ± 0.003 Å
• α: 90°
• β: 109.743 ± 0.006°
• γ: 90°
• Cell volume: 4404.9 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2491
• Residual factor for significantly intense reflections: 0.1678
• Weighted residual factors for significantly intense reflections: 0.3734
• Weighted residual factors for all reflections included in the refinement: 0.3995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.808
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No