Information card for entry 1544478

Structure parameters

• Formula: C44 H56 N3 O Rh
• Calculated formula: C44 H56 N3 O Rh
• SMILES: [Rh]12([n]3cccc4cccc(O1)c34)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[CH]1=[CH]2CCCCCC1
• Title of publication: Mechanistic insight into the pyridine enhanced α-selectivity in alkyne hydrothiolation catalysed by quinolinolate‒rhodium(i)‒N-heterocyclic carbene complexes
• Authors of publication: Palacios, Laura; Di Giuseppe, Andrea; Artigas, María José; Polo, Victor; Lahoz, Fernando J.; Castarlenas, Ricardo; Pérez-Torrente, Jesús J.; Oro, Luis A.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 24
• Pages of publication: 8548
• a: 11.4926 ± 0.0016 Å
• b: 17.417 ± 0.002 Å
• c: 19.109 ± 0.003 Å
• α: 90°
• β: 103.684 ± 0.002°
• γ: 90°
• Cell volume: 3716.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1028
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No