Information card for entry 7120437

Structure parameters

• Formula: C16 H11 N3
• Calculated formula: C16 H11 N3
• SMILES: c1(n2nnc3c2cccc3)c2ccccc2ccc1
• Title of publication: Oxidation-induced C-H amination leads new avenue to build C-N bonds
• Authors of publication: Yi, Hong; Tang, Zilu; Bian, Changliang; Chen, Hong; Qi, Xiaotian; Yue, Xiaoyu; Lan, Yu; Lee, Jyh-Fu; Lei, Aiwen
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 11.28 ± 0.003 Å
• b: 12.342 ± 0.004 Å
• c: 8.977 ± 0.003 Å
• α: 90°
• β: 97.198 ± 0.008°
• γ: 90°
• Cell volume: 1239.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No