Information card for entry 4119023

Structure parameters

• Formula: C62 H68 Cl2 P2 Pd2
• Calculated formula: C62 H68 Cl2 P2 Pd2
• SMILES: [Pd]12([Cl][Pd]3([Cl]1)[P](c1c(C43C(=C(C(=C4CC)CC)CC)CC)cccc1)(c1ccccc1)c1ccccc1)[P](c1c(C32C(=C(C(=C3CC)CC)CC)CC)cccc1)(c1ccccc1)c1ccccc1
• Title of publication: Cyclopentadiene-Phosphine/Palladium-Catalyzed Cleavage of C-N Bonds in Secondary Amines: Synthesis of Pyrrole and Indole Derivatives from Secondary Amines and Alkenyl or Aryl Dibromides
• Authors of publication: Weizhi Geng; Wen-Xiong Zhang; Wei Hao; Zhenfeng Xi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20230 - 20233
• a: 12.776 ± 0.003 Å
• b: 16.646 ± 0.003 Å
• c: 14.441 ± 0.003 Å
• α: 90°
• β: 115.63 ± 0.03°
• γ: 90°
• Cell volume: 2769 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No