Information card for entry 4113854

Structure parameters

• Formula: C13 H16 N4
• Calculated formula: C13 H16 N4
• SMILES: n1n(nc(c1)c1ccc(N(C)C)cc1)CC=C
• Title of publication: Synthesis of Triazoles from Nonactivated Terminal Alkynes via the Three-Component Coupling Reaction Using a Pd(0)-Cu(I) Bimetallic Catalyst
• Authors of publication: Shin Kamijo; Tienan Jin; Zhibao Huo; Yoshinori Yamamoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 7786 - 7787
• a: 6.057 ± 0.004 Å
• b: 8.667 ± 0.006 Å
• c: 23.73 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1245.7 ± 1.6 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.377
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No