Information card for entry 7119142

Structure parameters

• Chemical name: 1f
• Formula: C14 H8 F2 N4
• Calculated formula: C14 H8 F2 N4
• SMILES: c1(c2c(cccc2F)F)nn2c(n1)[nH]c1c2cccc1
• 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: 4.375 ± 0.0002 Å
• b: 20.1126 ± 0.0013 Å
• c: 13.1678 ± 0.0008 Å
• α: 90°
• β: 98.317 ± 0.006°
• γ: 90°
• Cell volume: 1146.48 ± 0.12 ų
• Cell temperature: 141 ± 50 K
• Ambient diffraction temperature: 141 ± 50 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No