Information card for entry 4117932

Structure parameters

• Formula: C58 H80 Cl2 N4 Rh2
• Calculated formula: C58 H80 Cl2 N4 Rh2
• SMILES: [CH2]1=[CH2][Rh]21(=C1N(c3c(cccc3C(C)C)C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)[Cl][Rh]1([CH2]=[CH2]1)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[Cl]2
• 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: 10.2222 ± 0.0004 Å
• b: 12.2208 ± 0.0005 Å
• c: 13.5228 ± 0.0005 Å
• α: 101.287 ± 0.0005°
• β: 110.519 ± 0.0005°
• γ: 111.563 ± 0.0004°
• Cell volume: 1365.44 ± 0.09 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: 0.0227
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No