Information card for entry 7128563

Structure parameters

• Formula: C15 H13 F6 I N4 O7 S2
• Calculated formula: C15 H13 F6 I N4 O7 S2
• SMILES: [I]12[n]3n(c4c2c(n2[n]1ccc2)ccc4)ccc3.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.OC
• Title of publication: Pseudocyclic bis-N-heterocycle-stabilized iodanes - synthesis, characterization and applications.
• Authors of publication: Boelke, Andreas; Sadat, Soleicha; Lork, Enno; Nachtsheim, Boris J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 60
• Pages of publication: 7434 - 7437
• a: 8.7421 ± 0.0002 Å
• b: 22.1857 ± 0.0006 Å
• c: 11.8409 ± 0.0003 Å
• α: 90°
• β: 93.675 ± 0.001°
• γ: 90°
• Cell volume: 2291.82 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.0439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No