Information card for entry 4512855

Structure parameters

• Formula: C45 H31 F3 N2 O3 S
• Calculated formula: C45 H31 F3 N2 O3 S
• SMILES: c12c(c(c3ccccc3[n+]2cc2C(=C(c3c(Cn12)cccc3)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Rhodium(III)‒N-Heterocyclic Carbene-Driven Cascade C‒H Activation Catalysis
• Authors of publication: Ghorai, Debasish; Choudhury, Joyanta
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 2692
• a: 10.6172 ± 0.0005 Å
• b: 12.7911 ± 0.0007 Å
• c: 14.6372 ± 0.0007 Å
• α: 102.793 ± 0.004°
• β: 106.868 ± 0.003°
• γ: 96.17 ± 0.004°
• Cell volume: 1823.39 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1744
• Residual factor for significantly intense reflections: 0.1189
• Weighted residual factors for significantly intense reflections: 0.3443
• Weighted residual factors for all reflections included in the refinement: 0.4055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.337
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No