Information card for entry 7117069

Structure parameters

• Formula: C8 H6 F3 I O6 S
• Calculated formula: C8 H6 F3 I O6 S
• SMILES: [I+]1([O]=C(O)c2c1cccc2)O.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Preparation, structure, and versatile reactivity of pseudocyclic benziodoxole triflate, new hypervalent iodine reagent
• Authors of publication: Akira Yoshimura; Khiem C. Nguyen; Scott C. Klasen; Akio Saito; Victor N. Nemykin; Viktor V. Zhdankin
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 7835
• a: 5.4618 ± 0.0006 Å
• b: 9.7781 ± 0.0011 Å
• c: 11.8765 ± 0.0013 Å
• α: 98.2 ± 0.007°
• β: 93.463 ± 0.007°
• γ: 91.657 ± 0.007°
• Cell volume: 626.19 ± 0.12 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1351
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections: 0.2099
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.2099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9851
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No