Information card for entry 1519368

Structure parameters

• Chemical name: [bis(pyridine)iodine]hexafluorophosphate
• Formula: C10 H10 F6 I N2 P
• Calculated formula: C10 H10 F6 I N2 P
• SMILES: [I+]([n]1ccccc1)[n]1ccccc1.[P](F)(F)(F)(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: 13.6827 ± 0.0006 Å
• b: 6.7491 ± 0.0003 Å
• c: 8.4045 ± 0.0003 Å
• α: 90°
• β: 106.045 ± 0.004°
• γ: 90°
• Cell volume: 745.89 ± 0.06 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0172
• Residual factor for significantly intense reflections: 0.0172
• Weighted residual factors for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No