Information card for entry 7134042

Structure parameters

• Formula: C18 H17 Cl2 I N2 O5
• Calculated formula: C18 H17 Cl2 I N2 O5
• Title of publication: N-Heterocycle-Coordinated λ5-Iodanes as IBX Alternatives for Alcohol Oxidations
• Authors of publication: Antonkin, Nikita S.; Vlasenko, Yulia A.; Puylaert, Pim; Nachtsheim, Boris Johannes; Postnikov, Pavel S.
• Journal of publication: Chemical Communications
• Year of publication: 2025
• a: 15.2341 ± 0.0004 Å
• b: 14.6267 ± 0.0004 Å
• c: 17.4417 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3886.44 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No