Information card for entry 7151930

Structure parameters

• Formula: C11 H5 Cl3 N4
• Calculated formula: C11 H5 Cl3 N4
• SMILES: c1(Cl)nc2c(c(Cl)n1)ncn2c1ccc(cc1)Cl
• Title of publication: CuBr Catalyzed C-N cross coupling reaction of purines and diaryliodonium salts to 9-arylpurines.
• Authors of publication: Niu, Hong-Ying; Xia, Chao; Qu, Gui-Rong; Zhang, Qian; Jiang, Yi; Mao, Run-Ze; Li, De-Yang; Guo, Hai-Ming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 14
• Pages of publication: 5039 - 5042
• a: 7.3206 ± 0.001 Å
• b: 19.054 ± 0.003 Å
• c: 8.7032 ± 0.0012 Å
• α: 90°
• β: 99.593 ± 0.002°
• γ: 90°
• Cell volume: 1197 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No