Information card for entry 4031161

Structure parameters

• Formula: C12 H8 I N3
• Calculated formula: C12 H8 I N3
• SMILES: Ic1ccc2n(nc(n2)c2ccccc2)c1
• Title of publication: I2/KI-Mediated Oxidative N-N Bond Formation for the Synthesis of 1,5-Fused 1,2,4-Triazoles from N-Aryl Amidines.
• Authors of publication: Song, Lina; Tian, Xianhai; Lv, Zhigang; Li, Ertong; Wu, Jie; Liu, Yangxue; Yu, Wenquan; Chang, Junbiao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 14
• Pages of publication: 7219 - 7225
• a: 5.7556 ± 0.0012 Å
• b: 9.6236 ± 0.0019 Å
• c: 20.198 ± 0.004 Å
• α: 90°
• β: 92.65 ± 0.03°
• γ: 90°
• Cell volume: 1117.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0877
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1941
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No