Information card for entry 4085865

Structure parameters

• Formula: C31 H42 Cl7 N3 Rh2
• Calculated formula: C31 H42 Cl7 N3 Rh2
• SMILES: C12N(C=CN1C)c1c(c[n](cc1)[Rh]1345([c]6([c]1([c]3([c]4([c]56C)C)C)C)C)(Cl)Cl)[Rh]1345=2([c]2([c]5([c]4([c]3([c]12C)C)C)C)C)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Rhodium(III)-Catalyzed Activation and Functionalization of Pyridine C‒H Bond by Exploring a Unique Double Role of “N-Heterocyclic Carbene‒Pyridyl” Ligand Platform
• Authors of publication: Thenarukandiyil, Ranjeesh; Choudhury, Joyanta
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 10
• Pages of publication: 1890
• a: 11.3517 ± 0.0011 Å
• b: 28.091 ± 0.003 Å
• c: 11.6047 ± 0.0013 Å
• α: 90°
• β: 90.844 ± 0.003°
• γ: 90°
• Cell volume: 3700.1 ± 0.7 ų
• Cell temperature: 165 ± 2 K
• Ambient diffraction temperature: 165 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No