Information card for entry 7225892

Structure parameters

• Common name: 1-benzyl-3-iodopyridinium hexafluorophosphate
• Formula: C12 H11 F6 I N P
• Calculated formula: C12 H11 F6 I N P
• SMILES: Ic1c[n+](ccc1)Cc1ccccc1.[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: 10.2557 ± 0.001 Å
• b: 9.723 ± 0.0018 Å
• c: 15.285 ± 0.0014 Å
• α: 90°
• β: 96.674 ± 0.009°
• γ: 90°
• Cell volume: 1513.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0874
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No