Information card for entry 4030981

Structure parameters

• Formula: C14 H8 F6 I N O4 S2
• Calculated formula: C14 H8 F6 I N O4 S2
• SMILES: [I+]1c2c(c3c1cccc3)cccc2.S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F
• Title of publication: Preparation and X-ray Structural Study of Dibenziodolium Derivatives.
• Authors of publication: Postnikov, Pavel S.; Guselnikova, Olga A.; Yusubov, Mekhman S.; Yoshimura, Akira; Nemykin, Victor N.; Zhdankin, Viktor V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5783 - 5788
• a: 11.8176 ± 0.0002 Å
• b: 20.2033 ± 0.0004 Å
• c: 14.6196 ± 0.001 Å
• α: 90°
• β: 93.472 ± 0.007°
• γ: 90°
• Cell volume: 3484.1 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9778
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No