Information card for entry 7134040

Structure parameters

• Formula: C13 H9 I N2 O2
• Calculated formula: C13 H9 I N2 O2
• Title of publication: N-Heterocycle-coordinated <i>λ</i>⁵-iodanes as IBX alternatives for alcohol oxidations.
• Authors of publication: Antonkin, Nikita S.; Vlasenko, Yulia A.; Puylaert, Pim; Nachtsheim, Boris J.; Postnikov, Pavel S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 4
• Pages of publication: 756 - 759
• a: 6.5622 ± 0.0006 Å
• b: 11.6742 ± 0.0008 Å
• c: 15.1234 ± 0.0011 Å
• α: 90°
• β: 92.555 ± 0.003°
• γ: 90°
• Cell volume: 1157.43 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No