Information card for entry 7240172

Structure parameters

• Formula: C43 H61 Cl F12 I3 N3 O4 P2
• Calculated formula: C43 H61 Cl F12 I3 N3 O4 P2
• SMILES: Ic1c[n+](Cc2c(OCCCCCC)c(c(OCCCCCC)c(c2OCCCCCC)C[n+]2cc(I)ccc2)C[n+]2cc(I)ccc2)ccc1.[Cl-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].OC
• 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: 8.544 ± 0.0001 Å
• b: 23.43 ± 0.0002 Å
• c: 27.3585 ± 0.0003 Å
• α: 90°
• β: 97.054 ± 0.001°
• γ: 90°
• Cell volume: 5435.33 ± 0.1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 8
• 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: 0.064
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No