Information card for entry 4071234

Structure parameters

• Formula: C19 H25 N2 O4.5 Pd
• Calculated formula: C19 H25 N2 O4.5 Pd
• SMILES: [Pd]123(OC(=O)C)N(c4ccccc4C4OCC([N]1=4)(C)C)C(=O)C([CH]2=[CH2]3)(C)C.O
• Title of publication: Dehydrogenation of Inert Alkyl Groups via Remote C−H Activation: Converting a Propyl Group into a π-Allylic Complex
• Authors of publication: Giri, Ramesh; Maugel, Nathan; Foxman, Bruce M.; Yu, Jin-Quan
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 8
• Pages of publication: 1667
• a: 13.41 ± 0.003 Å
• b: 11.004 ± 0.002 Å
• c: 27.454 ± 0.006 Å
• α: 90°
• β: 92.49 ± 0.03°
• γ: 90°
• Cell volume: 4047.4 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No