Information card for entry 7225895

Structure parameters

• Common name: 1,3,5-tris(3-iodo-1-pyridiniomethyl)-2,4,6-trimethylbenzene bromide hexafluorophosphate
• Formula: C27 H27 Br F12 I3 N3 P2
• Calculated formula: C27 H27 Br F12 I3 N3 P2
• SMILES: c1(c(c(c(c(c1C)C[n+]1cc(ccc1)I)C)C[n+]1cc(ccc1)I)C)C[n+]1cc(ccc1)I.[Br-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Novel hydrogen- and halogen-bonding anion receptors based on 3-iodopyridinium units
• Authors of publication: Amendola, Valeria; Bergamaschi, Greta; Boiocchi, Massimo; Fusco, Nadia; La Rocca, Mario Vincenzo; Linati, Laura; Lo Presti, Eliana; Mella, Massimo; Metrangolo, Pierangelo; Miljkovic, Ana
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 24.1628 ± 0.0019 Å
• b: 11.4413 ± 0.0009 Å
• c: 27.559 ± 0.002 Å
• α: 90°
• β: 97.9772 ± 0.0014°
• γ: 90°
• Cell volume: 7545.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No