Information card for entry 4036960

Structure parameters

• Formula: C42 H29 F6 I2 N2 O9 S4
• Calculated formula: C42 H29 F6 I2 N2 O9 S4
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N([I](c1ccc(cc1)C(F)(F)F)O[I](c1ccc(cc1)C(F)(F)F)N(S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Substitution Effects of Hypervalent Iodine(III) Reagents in the Diamination of Styrene.
• Authors of publication: Romero, R Martín; Souto, José A; Muñiz, Kilian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 14
• Pages of publication: 6118 - 6122
• a: 12.6692 ± 0.0011 Å
• b: 12.6854 ± 0.0012 Å
• c: 15.731 ± 0.002 Å
• α: 106.514 ± 0.007°
• β: 107.072 ± 0.007°
• γ: 100.27 ± 0.005°
• Cell volume: 2220.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No