Information card for entry 1544479

Structure parameters

• Formula: C45 H58 N3 O Rh
• Calculated formula: C45 H58 N3 O Rh
• SMILES: [Rh]12(Oc3cccc4ccc([n]1c34)C)(=C1N(c3c(cccc3C(C)C)C(C)C)C=CN1c1c(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: 11.3475 ± 0.0014 Å
• b: 17.783 ± 0.002 Å
• c: 19.583 ± 0.002 Å
• α: 90°
• β: 103.994 ± 0.002°
• γ: 90°
• Cell volume: 3834.4 ± 0.8 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: 0.046
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No