Information card for entry 7240169

Structure parameters

• Formula: C44 H60 I6 N4 O3
• Calculated formula: C44 H60 I6 N4 O3
• Title of publication: Anion templated crystal engineering of halogen bonding tripodal tris(halopyridinium) compounds
• Authors of publication: Foyle, Émer M.; White, Nicholas G.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 16.8999 ± 0.0001 Å
• b: 16.8999 ± 0.0001 Å
• c: 10.9253 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2702.29 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections: 0.1516
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1564
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No