Information card for entry 4103580

Structure parameters

• Formula: C16 H26 N2 O4 Pd
• Calculated formula: C16 H26 N2 O4 Pd
• SMILES: C1=[N](C(C)(C)C)[Pd]2([C](#[C]2C(=O)OC)C(=O)OC)[N](=C1)C(C)(C)C
• Title of publication: Mechanism of Pd(NHC)-Catalyzed Transfer Hydrogenation of Alkynes
• Authors of publication: Peter Hauwert; Romilda Boerleider; Stefan Warsink; Jan J. Weigand; Cornelis J. Elsevier
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 16900 - 16910
• a: 15.6441 ± 0.0009 Å
• b: 12.0357 ± 0.0007 Å
• c: 19.9182 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3750.4 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No