Information card for entry 4129973

Structure parameters

• Formula: C6 H2 F I N2 S
• Calculated formula: C6 H2 F I N2 S
• SMILES: Ic1c2nsnc2ccc1F
• 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: 7.1942 ± 0.0017 Å
• b: 7.6321 ± 0.0018 Å
• c: 8.348 ± 0.002 Å
• α: 70.391 ± 0.002°
• β: 67.906 ± 0.002°
• γ: 65.029 ± 0.002°
• Cell volume: 376.38 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No