Information card for entry 4129974

Structure parameters

• Formula: C3 Br I2 N S
• Calculated formula: C3 Br I2 N S
• SMILES: Ic1sc(Br)nc1I
• Title of publication: KO(t)Bu-Initiated Aryl C-H Iodination: A Powerful Tool for the Synthesis of High Electron Affinity Compounds.
• Authors of publication: Shi, Qinqin; Zhang, Siyuan; Zhang, Junxiang; Oswald, Victoria F.; Amassian, Aram; Marder, Seth R.; Blakey, Simon B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 12
• Pages of publication: 3946 - 3949
• a: 4.21 ± 0.0004 Å
• b: 13.2907 ± 0.001 Å
• c: 14.1228 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 790.22 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No