Information card for entry 4030980

Structure parameters

• Formula: C15 H9 Cl3 F6 I N O4 S2
• Calculated formula: C15 H9 Cl3 F6 I N O4 S2
• SMILES: [I+]1c2ccccc2c2c1cccc2.ClC(Cl)Cl.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: 10.2961 ± 0.0003 Å
• b: 10.9654 ± 0.0003 Å
• c: 11.4803 ± 0.0008 Å
• α: 107.119 ± 0.008°
• β: 105.292 ± 0.007°
• γ: 104.881 ± 0.007°
• Cell volume: 1113.45 ± 0.14 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections: 0.1959
• Weighted residual factors for significantly intense reflections: 0.1889
• Weighted residual factors for all reflections included in the refinement: 0.1959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No