Information card for entry 1503293

Structure parameters

• Formula: C29 H20 N2
• Calculated formula: C29 H20 N2
• SMILES: n1(c(c(c2c1c1c(cc2)cccc1)c1ccccc1)c1ccccc1)c1ncccc1
• Title of publication: Rh(III)-catalyzed oxidative coupling of N-aryl-2-aminopyridine with alkynes and alkenes.
• Authors of publication: Chen, Jinlei; Song, Guoyong; Pan, Cheng-Ling; Li, Xingwei
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 23
• Pages of publication: 5426 - 5429
• a: 21.7125 ± 0.001 Å
• b: 20.0272 ± 0.001 Å
• c: 9.6399 ± 0.0004 Å
• α: 90°
• β: 95.905 ± 0.001°
• γ: 90°
• Cell volume: 4169.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0768
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No