Information card for entry 1553107

Structure parameters

• Chemical name: diiodide
• Formula: C17 H0 I2 N3 O6
• Calculated formula: C10 H7 I2 N O
• SMILES: IC(=C1OC(=NC1)c1ccccc1)I
• Title of publication: An efficient synthesis of gem-diiodoolefins and (E)-iodoalkenes from propargylic amides with a Cu(i)/Cu(iii) cycle
• Authors of publication: Zhang, Shuo; Chen, Ying; Wang, Jianwu; Pan, Yue; Xu, Zhenghu; Tung, Chen-Ho
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 578
• a: 5.5881 ± 0.0002 Å
• b: 18.985 ± 0.0006 Å
• c: 10.6706 ± 0.0004 Å
• α: 90°
• β: 94.113 ± 0.003°
• γ: 90°
• Cell volume: 1129.13 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1236
• Residual factor for significantly intense reflections: 0.1113
• Weighted residual factors for significantly intense reflections: 0.2803
• Weighted residual factors for all reflections included in the refinement: 0.2931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No