Information card for entry 7119143

Structure parameters

• Chemical name: 4i
• Formula: C14 H9 N3 O
• Calculated formula: C14 H9 N3 O
• SMILES: c1(c2ccccc2)nn2c(n1)oc1c2cccc1
• 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: 21.401 ± 0.002 Å
• b: 4.7059 ± 0.0005 Å
• c: 10.6453 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1072.1 ± 0.18 ų
• Cell temperature: 179.99 ± 0.1 K
• Ambient diffraction temperature: 179.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No