Information card for entry 7106256

Structure parameters

• Common name: P10 3-amino-2,6-dibromopyrazine, 4-I-F4-PhCOOH
• Chemical name: P10 3-amino-2,6-dibromopyrazine, 4-I-F4-PhCOOH
• Formula: C11 H4 Br2 F4 I N3 O2
• Calculated formula: C11 H4 Br2 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: 10.4824 ± 0.0004 Å
• b: 5.758 ± 0.0003 Å
• c: 25.7816 ± 0.0011 Å
• α: 90°
• β: 98.936 ± 0.001°
• γ: 90°
• Cell volume: 1537.23 ± 0.12 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: 0.028
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No