Information card for entry 1519370

Structure parameters

• Chemical name: [bis(pyridine)iodine]triflate
• Formula: C11 H10 F3 I N2 O3 S
• Calculated formula: C11 H10 F3 I N2 O3 S
• SMILES: [I+]([n]1ccccc1)[n]1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• 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: 7.0091 ± 0.0004 Å
• b: 10.6722 ± 0.0006 Å
• c: 10.7542 ± 0.0008 Å
• α: 93.455 ± 0.005°
• β: 105.677 ± 0.006°
• γ: 104.138 ± 0.005°
• Cell volume: 744.16 ± 0.09 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No