Information card for entry 7119144

Structure parameters

• Chemical name: 4a
• Formula: C16 H14 N4
• Calculated formula: C16 H14 N4
• SMILES: c12[nH]c3c(cc(c(c3)C)C)n2nc(c2ccccc2)n1
• Title of publication: Syntheses of [1,2,4]triazolo[1,5-a]benzazoles enabled by the transition-metal-free oxidative N-N bond formation
• Authors of publication: Erchang Shang; Junzhi Zhang; Jinyi Bai; Zhan Wang; Xiang Li; Bing Zhu; Xiaoguang Lei
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7028
• a: 5.9753 ± 0.0006 Å
• b: 15.9285 ± 0.0017 Å
• c: 13.447 ± 0.0013 Å
• α: 90°
• β: 90.062 ± 0.011°
• γ: 90°
• Cell volume: 1279.9 ± 0.2 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 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 all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No