Information card for entry 4071236

Structure parameters

• Formula: C18 H22 N2 O2 Pd
• Calculated formula: C18 H22 N2 O2 Pd
• SMILES: [Pd]1234[N]5=C(c6c(N1C(=O)C([CH]4=[CH]3C2)(C)C)cccc6)OCC5(C)C
• 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: 10.1646 ± 0.0005 Å
• b: 17.4207 ± 0.0008 Å
• c: 18.9964 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3363.8 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0209
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for all reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections included in the refinement: 0.0413
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8474
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No