Information card for entry 7126205

Structure parameters

• Formula: C38 H25 Br N2
• Calculated formula: C38 H25 Br N2
• SMILES: Brc1nc(c2c(c1)c(c(c(c2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ncccc1
• Title of publication: A novel approach for rhodium(iii)-catalyzed C-H functionalization of 2,2'-bipyridine derivatives with alkynes: a significant substituent effect.
• Authors of publication: Wu, Shaonan; Wang, Zhuo; Bao, Yinwei; Chen, Chen; Liu, Kun; Zhu, Bolin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 32
• Pages of publication: 4408 - 4411
• a: 21.018 ± 0.009 Å
• b: 10.048 ± 0.004 Å
• c: 27.166 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5737 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1919
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.1898
• Weighted residual factors for all reflections included in the refinement: 0.2298
• Goodness-of-fit parameter for all reflections included in the refinement: 0.771
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No