Information card for entry 1519371

Structure parameters

• Chemical name: [bis(pyridine)iodine]tosylate
• Formula: C17 H17 I N2 O3 S
• Calculated formula: C17 H17 I N2 O3 S
• SMILES: c1cccc[n]1[I+][n]1ccccc1.c1(ccc(cc1)C)S(=O)(=O)[O-]
• Title of publication: Counterion influence on the N‒I‒N halogen bond
• Authors of publication: Bedin, Michele; Karim, Alavi; Reitti, Marcus; Carlsson, Anna-Carin C.; Topić, Filip; Cetina, Mario; Pan, Fangfang; Havel, Vaclav; Al-Ameri, Fatima; Sindelar, Vladimir; Rissanen, Kari; Gräfenstein, Jürgen; Erdélyi, Máté
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 3746
• a: 9.0892 ± 0.0004 Å
• b: 21.1577 ± 0.0013 Å
• c: 10.0924 ± 0.0005 Å
• α: 90°
• β: 115.781 ± 0.006°
• γ: 90°
• Cell volume: 1747.65 ± 0.18 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 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: 0.036
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No