Information card for entry 4512854

Structure parameters

• Formula: C31 H27 F3 N2 O4 S
• Calculated formula: C31 H27 F3 N2 O4 S
• SMILES: c12c(c(c3c4c(c(c(c(c[n+]1C)n24)c1ccccc1)CC)ccc3)CC)c1ccccc1.C(F)(F)(F)S(=O)(=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: 9.4555 ± 0.0015 Å
• b: 12.671 ± 0.002 Å
• c: 13.141 ± 0.002 Å
• α: 89.372 ± 0.007°
• β: 83.024 ± 0.008°
• γ: 70.301 ± 0.007°
• Cell volume: 1470.6 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.2602
• Residual factor for significantly intense reflections: 0.169
• Weighted residual factors for significantly intense reflections: 0.4462
• Weighted residual factors for all reflections included in the refinement: 0.4905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.644
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No