Information card for entry 1545515

Structure parameters

• Formula: C16 H16 I2
• Calculated formula: C16 H16 I2
• Title of publication: Intra- versus intermolecular electron transfer in radical nucleophilic aromatic substitution of dihalo(hetero)arenes ‒ a tool for estimating π-conjugation in aromatic systems
• Authors of publication: Janhsen, B.; Daniliuc, C. G.; Studer, A.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 3547
• a: 8.4867 ± 0.0002 Å
• b: 11.5788 ± 0.0002 Å
• c: 16.5698 ± 0.0004 Å
• α: 90°
• β: 92.762 ± 0.004°
• γ: 90°
• Cell volume: 1626.35 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No