Information card for entry 4114294

Structure parameters

• Formula: C12 H30 Cl2 N2 Pd
• Calculated formula: C12 H30 Cl2 N2 Pd
• SMILES: C(C)[N](CC)([Pd](Cl)([N](CC)(CC)CC)Cl)CC
• Title of publication: Dioxygen-Coupled Oxidative Amination of Styrene
• Authors of publication: Vitaliy I. Timokhin; Natia R. Anastasi; Shannon S. Stahl
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 12996 - 12997
• a: 6.9798 ± 0.0017 Å
• b: 10.934 ± 0.003 Å
• c: 10.495 ± 0.003 Å
• α: 90°
• β: 90.905 ± 0.004°
• γ: 90°
• Cell volume: 800.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0237
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No