Information card for entry 7106252

Structure parameters

• Common name: P60 2-aminopyrazine, 4-I-F4-PhCOOH
• Chemical name: P60 2-aminopyrazine, 4-I-F4-PhCOOH
• Formula: C11 H6 F4 I N3 O2
• Calculated formula: C11 H6 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: 15.2832 ± 0.0008 Å
• b: 11.5421 ± 0.0006 Å
• c: 15.3499 ± 0.0008 Å
• α: 90°
• β: 107.171 ± 0.002°
• γ: 90°
• Cell volume: 2587 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No