Information card for entry 7126203

Structure parameters

• Formula: C39 H24 Cl4 N2 O
• Calculated formula: C39 H24 Cl4 N2 O
• SMILES: Clc1ccc(c2c3c(nc(OC)cc3c(c(c2c2ccc(Cl)cc2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c2ncccc2)cc1
• 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: 38.6912 ± 0.0008 Å
• b: 13.8512 ± 0.0003 Å
• c: 12.528 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6714 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No