Information card for entry 4031162

Structure parameters

• Formula: C26 H18 Cl4 N6
• Calculated formula: C26 H18 Cl4 N6
• 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: 12.881 ± 0.003 Å
• b: 9.3888 ± 0.0019 Å
• c: 20.978 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2537 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.061
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.337
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No