Information card for entry 7154510

Structure parameters

• Chemical name: 3-Bromo-2,6-dichloro-5-(4-tolyl)pyridine
• Formula: C12 H8 Br Cl2 N
• Calculated formula: C12 H8 Br Cl2 N
• SMILES: Brc1c(Cl)nc(c(c1)c1ccc(cc1)C)Cl
• Title of publication: Synthesis of tetraarylpyridines by chemo-selective Suzuki-Miyaura reactions of 3,5-dibromo-2,6-dichloropyridine.
• Authors of publication: Reimann, Sebastian; Parpart, Silvio; Ehlers, Peter; Sharif, Muhammad; Spannenberg, Anke; Langer, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 6832 - 6838
• a: 14.577 ± 0.0003 Å
• b: 10.7855 ± 0.0003 Å
• c: 7.6172 ± 0.0002 Å
• α: 90°
• β: 102.298 ± 0.001°
• γ: 90°
• Cell volume: 1170.1 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0264
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No