Information card for entry 1556865

Structure parameters

• Formula: C12 H8 I2 N2 O7
• Calculated formula: C12 H8 I2 N2 O7
• SMILES: [I](=O)([O]=[I]c1c(cccc1)N(=O)=O)(=O)c1ccccc1N(=O)=O
• Title of publication: A new hypervalent iodine(iii/v) oxidant and its application to the synthesis of 2H-azirines
• Authors of publication: Zhang, Guangtao; Wang, Yuanxun; Xu, Jun; Sun, Jiyun; Sun, Fengxia; Zhang, Yilin; Zhang, Chenglin; Du, Yunfei
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 947 - 953
• a: 8.2007 ± 0.0005 Å
• b: 7.7793 ± 0.0005 Å
• c: 24.6164 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1570.42 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No