Information card for entry 7154416

Structure parameters

• Formula: C12 H9 N3
• Calculated formula: C12 H9 N3
• SMILES: n12c(nnc1cccc2)c1ccccc1
• Title of publication: Cu-catalysed direct C-H (hetero)arylation of [1,2,4]triazolo[4,3-a]pyridine to construct deep-blue-emitting luminophores.
• Authors of publication: Wu, Jie; You, Qiulin; Lan, Jingbo; Guo, Qiang; Li, Xiaoyu; Xue, Ying; You, Jingsong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5372 - 5375
• a: 8.205 ± 0.0005 Å
• b: 10.6112 ± 0.0006 Å
• c: 10.8283 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 942.76 ± 0.09 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• 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: 0.0475
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No