Information card for entry 7240171

Structure parameters

• Formula: C44 H60 Br3 I3 N4 O3
• Calculated formula: C44 H60 Br3 I3 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: 16.639 ± 0.002 Å
• b: 16.639 ± 0.002 Å
• c: 10.57 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2534.3 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0414
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No