Information card for entry 1558397

Structure parameters

• Formula: C17 H10 F6 I N O3
• Calculated formula: C17 H10 F6 I N O3
• SMILES: c12ccccc1C(C(F)(F)F)(C(F)(F)F)O[I]2c1cc2c(cc1)N(C(=O)O2)C
• Title of publication: Site-selective aromatic C‒H λ3-iodanation with cyclic iodine(III) electrophile in solution and solid phases
• Authors of publication: Ding, Wei; Wang, Chen; Tan, Jie Ren; Ho, Chang Chin; León, Felix; Garcia, Felipe; Yoshikai, Naohiko
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 7.5364 ± 0.0003 Å
• b: 8.1598 ± 0.0003 Å
• c: 14.6308 ± 0.0006 Å
• α: 74.8246 ± 0.0015°
• β: 86.9207 ± 0.0015°
• γ: 83.589 ± 0.0014°
• Cell volume: 862.64 ± 0.06 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: 0.0633
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No