Information card for entry 7126206

Structure parameters

• Formula: C20 H21 Br Cl N2 Rh
• Calculated formula: C20 H21 Br Cl N2 Rh
• SMILES: [Rh]12345(Cl)([n]6ccccc6c6nc(Br)ccc56)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• 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: 8.968 ± 0.003 Å
• b: 11.141 ± 0.004 Å
• c: 11.249 ± 0.003 Å
• α: 65.119 ± 0.005°
• β: 83.659 ± 0.006°
• γ: 80.437 ± 0.006°
• Cell volume: 1004.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No