Information card for entry 7225893

Structure parameters

• Common name: bis(1-benzyl-3-iodopyridinium iodide)
• Formula: C12 H11 I2 N
• Calculated formula: C12 H11 I2 N
• SMILES: Ic1c[n+](ccc1)Cc1ccccc1.[I-]
• 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: 7.526 ± 0.003 Å
• b: 11.789 ± 0.004 Å
• c: 30.882 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2740 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c 21 b
• Hall space group symbol: P -2bc -2c
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No