Information card for entry 7240174

Structure parameters

• Formula: C42 H61 Br3 Cl3 N3 O5
• Calculated formula: C42 H61 Br3 Cl3 N3 O5
• 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: 14.104 ± 0.005 Å
• b: 25.266 ± 0.009 Å
• c: 14.735 ± 0.004 Å
• α: 90°
• β: 115.28 ± 0.019°
• γ: 90°
• Cell volume: 4748 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2214
• Residual factor for significantly intense reflections: 0.126
• Weighted residual factors for all reflections: 0.2648
• Weighted residual factors for significantly intense reflections: 0.2148
• Weighted residual factors for all reflections included in the refinement: 0.2513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No