Information card for entry 4027341

Structure parameters

• Formula: C14 H11 I N4
• Calculated formula: C14 H11 I N4
• SMILES: Ic1c(c2ccccc2)nnn1Cc1ccccn1
• Title of publication: Synthesis of 5-Iodo-1,4-disubstituted-1,2,3-triazoles Mediated by in Situ Generated Copper(I) Catalyst and Electrophilic Triiodide Ion
• Authors of publication: Wendy S. Brotherton; Ronald J. Clark; Lei Zhu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6443 - 6455
• a: 8.2998 ± 0.0007 Å
• b: 12.7159 ± 0.0011 Å
• c: 24.849 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2622.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0219
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0435
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No