Information card for entry 1545516

Structure parameters

• Formula: C16 H14 I2
• Calculated formula: C16 H14 I2
• SMILES: Ic1cc2c(cc1)c1c(cc(I)cc1)CCCC2
• 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: 11.4988 ± 0.0003 Å
• b: 15.9491 ± 0.0003 Å
• c: 8.2449 ± 0.0002 Å
• α: 90°
• β: 97.906 ± 0.001°
• γ: 90°
• Cell volume: 1497.71 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No