Information card for entry 4037599

Structure parameters

• Chemical name: '3',5'-Dibromo-3,5-diphenyl-[4,4']bipyridinyl'
• Formula: C22 H14 Br2 N2
• Calculated formula: C22 H14 Br2 N2
• SMILES: Brc1c(c(Br)cnc1)c1c(c2ccccc2)cncc1c1ccccc1
• 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: 16.6113 ± 0.0001 Å
• b: 12.4437 ± 0.0001 Å
• c: 17.761 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3671.31 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No