Information card for entry 4117405

Structure parameters

• Formula: C32 H42 N4 Pd
• Calculated formula: C32 H42 N4 Pd
• SMILES: [Pd]1([n]2c3cccc2CN(Cc2[n]1c(ccc2)CN(C3)C(C)(C)C)C(C)(C)C)(C)C#Cc1ccc(cc1)C
• Title of publication: The Aerobic Oxidation of a Pd(II) Dimethyl Complex Leads to Selective Ethane Elimination from a Pd(III) Intermediate
• Authors of publication: Julia R. Khusnutdinova; Nigam P. Rath; Liviu M. Mirica
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 2414 - 2422
• a: 12.6897 ± 0.0012 Å
• b: 15.4709 ± 0.0014 Å
• c: 14.5349 ± 0.0013 Å
• α: 90°
• β: 94.934 ± 0.006°
• γ: 90°
• Cell volume: 2842.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No