Information card for entry 1519372

Structure parameters

• Chemical name: [bis(pyridine)iodine]nitrate
• Formula: C10 H10 I N3 O3
• Calculated formula: C10 H10 I N3 O3
• 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: 7.0864 ± 0.0003 Å
• b: 7.4613 ± 0.0003 Å
• c: 13.5366 ± 0.0006 Å
• α: 99.491 ± 0.004°
• β: 94.725 ± 0.004°
• γ: 117.637 ± 0.004°
• Cell volume: 614.97 ± 0.05 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No