Information card for entry 4036961

Structure parameters

• Formula: C48 H50 I2 N2 O15 S4
• Calculated formula: C48 H50 I2 N2 O15 S4
• SMILES: [I](N(S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C)(c1ccccc1O[C@@H](C(=O)OC)C)O[I](c1ccccc1O[C@@H](C(=O)OC)C)N(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: 11.0134 ± 0.0004 Å
• b: 14.8591 ± 0.0005 Å
• c: 31.472 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5150.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.252
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No