Information card for entry 7106255

Structure parameters

• Common name: P39 4-Br-2,3,5,6-F4-PhCOOH, 2-Br-5-NH2-pyrazine
• Chemical name: P39 4-Br-2,3,5,6-F4-PhCOOH, 2-Br-5-NH2-pyrazine
• Formula: C11 H5 Br2 F4 N3 O2
• Calculated formula: C11 H5 Br2 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: 7.1539 ± 0.0004 Å
• b: 9.6066 ± 0.0005 Å
• c: 10.2884 ± 0.0006 Å
• α: 89.546 ± 0.004°
• β: 73.888 ± 0.003°
• γ: 83.695 ± 0.003°
• Cell volume: 675 ± 0.07 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: 0.0561
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No