Information card for entry 4117933

Structure parameters

• Formula: C40 H55 Cl N3 Rh
• Calculated formula: C40 H55 Cl N3 Rh
• Title of publication: Ligand-Controlled Regioselectivity in the Hydrothiolation of Alkynes by Rhodium N-Heterocyclic Carbene Catalysts
• Authors of publication: Andrea Di Giuseppe; Ricardo Castarlenas; Jesús J. Pérez-Torrente; Marcello Crucianelli; Victor Polo; Rodrigo Sancho; Fernando J. Lahoz; Luis A. Oro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 8171 - 8183
• a: 10.374 ± 0.003 Å
• b: 10.874 ± 0.003 Å
• c: 17.559 ± 0.004 Å
• α: 85.301 ± 0.003°
• β: 75.467 ± 0.003°
• γ: 72.538 ± 0.003°
• Cell volume: 1829 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No