Information card for entry 7107100

Structure parameters

• Formula: C16 H14 N4
• Calculated formula: C16 H14 N4
• SMILES: c12c(cccc2)n(c(n1)c1nc2c(cccc2)n1C)C
• Title of publication: Efficient synthesis of biazoles by aerobic oxidative homocoupling of azoles catalyzed by a copper(I)/2-pyridonate catalytic system
• Authors of publication: Mingwen Zhu; Ken-ichi Fujita; Ryohei Yamaguchi
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12876
• a: 6.3969 ± 0.0014 Å
• b: 5.7315 ± 0.0011 Å
• c: 17.007 ± 0.003 Å
• α: 90°
• β: 94.706 ± 0.006°
• γ: 90°
• Cell volume: 621.4 ± 0.2 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No