Information card for entry 4028478

Structure parameters

• Chemical name: 5,5'-Dibromo-2,2'-dichloro-3-phenyl-[4,4']bipyridinyl
• Formula: C16 H8 Br2 Cl2 N2
• Calculated formula: C16 H8 Br2 Cl2 N2
• SMILES: Brc1cnc(Cl)cc1c1c(Br)cnc(Cl)c1c1ccccc1
• Title of publication: Lithiation of Prochiral 2,2'-Dichloro-5,5'-dibromo-4,4'-bipyridine as a Tool for the Synthesis of Chiral Polyhalogenated 4,4'-Bipyridines
• Authors of publication: Victor Mamane; Emmanuel Aubert; Paola Peluso; Sergio Cossu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7683 - 7689
• a: 8.6743 ± 0.0001 Å
• b: 10.3483 ± 0.0001 Å
• c: 17.3438 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1556.85 ± 0.03 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0159
• Residual factor for significantly intense reflections: 0.0152
• Weighted residual factors for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections included in the refinement: 0.0366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No