Information card for entry 4037600

Structure parameters

• Formula: C24 H18 Br2 N2 O2
• Calculated formula: C24 H18 Br2 N2 O2
• SMILES: Brc1cncc(c1c1c(Br)cncc1c1ccc(OC)cc1)c1ccc(OC)cc1
• 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: 8.2955 ± 0.0002 Å
• b: 14.6494 ± 0.0003 Å
• c: 35.3289 ± 0.0007 Å
• α: 90°
• β: 94.144 ± 0.002°
• γ: 90°
• Cell volume: 4282.09 ± 0.16 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No