Information card for entry 7126204

Structure parameters

• Formula: C20 H26 Br Cl2 N2 O2 Rh
• Calculated formula: C20 H26 Br Cl2 N2 O2 Rh
• SMILES: [Rh]12345(Cl)([n]6c(Br)cccc6c6[n]1cccc6)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[Cl-].O.O
• 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: 29.056 ± 0.006 Å
• b: 9.526 ± 0.002 Å
• c: 33.069 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9153 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1615
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No