Information card for entry 4037601

Structure parameters

• Chemical name: '3,5'-Dibromo-5,3'-diphenyl-[4,4']bipyridinyl'
• Formula: C22 H14 Br2 N2
• Calculated formula: C22 H14 Br2 N2
• SMILES: c1c(c(c(cn1)c1ccccc1)c1c(cncc1c1ccccc1)Br)Br
• Title of publication: Synthesis, resolution, and absolute configuration of chiral 4,4'-bipyridines.
• Authors of publication: Mamane, Victor; Aubert, Emmanuel; Peluso, Paola; Cossu, Sergio
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2012
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 2579 - 2583
• a: 7.7417 ± 0.0004 Å
• b: 11.2941 ± 0.0006 Å
• c: 10.329 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 903.12 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 30
• Hermann-Mauguin space group symbol: P n c 2
• Hall space group symbol: P 2 -2bc
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No