Information card for entry 7106254

Structure parameters

• Common name: PC-4-7b 2-amino-5-bromopyrazine, 4-I-F4-PhCOOH
• Chemical name: PC-4-7b 2-amino-5-bromopyrazine, 4-I-F4-PhCOOH
• Formula: C11 H5 Br F4 I N3 O2
• Calculated formula: C11 H5 Br F4 I 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: 14.3341 ± 0.001 Å
• b: 14.1571 ± 0.001 Å
• c: 6.8919 ± 0.0005 Å
• α: 90°
• β: 96.564 ± 0.003°
• γ: 90°
• Cell volume: 1389.4 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No