Information card for entry 4028479

Structure parameters

• Formula: C15 H7 Br2 Cl2 N3
• Calculated formula: C15 H7 Br2 Cl2 N3
• SMILES: Brc1cnc(Cl)cc1c1c(Br)cnc(Cl)c1c1ccncc1
• 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: 8.4324 ± 0.0001 Å
• b: 10.3748 ± 0.0001 Å
• c: 17.2945 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1513 ± 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: 0.0175
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No