Information card for entry 7220749

Structure parameters

• Formula: C17 H12 Br N
• Calculated formula: C17 H12 Br N
• SMILES: c1(cccc(c2ccc(cc2)c2ccccc2)n1)Br
• Title of publication: Selective Palladium-Catalysed Arylation of 2,6-Dibromopyridine Using N-Heterocyclic Carbene Ligands
• Authors of publication: Kapdi, Dr. Anant; Prajapati, Dharmendra; Schulzke, Carola; Kindermann, Markus Karl
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 28.494 ± 0.006 Å
• b: 7.2296 ± 0.0014 Å
• c: 6.2594 ± 0.0013 Å
• α: 90°
• β: 92.33 ± 0.03°
• γ: 90°
• Cell volume: 1288.4 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 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: 0.0527
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No