Information card for entry 4080095

Structure parameters

• Formula: C40 H44 Cl2 N2 O4 Pd2
• Calculated formula: C40 H44 Cl2 N2 O4 Pd2
• SMILES: C/1(=C(c2ccccc2)\[Pd]2([NH2]C(Cc3c1cccc3)(C)C)[Cl][Pd]1(/C(=C(\c3c(cccc3)CC([NH2]1)(C)C)C(=O)OC)c1ccccc1)[Cl]2)C(=O)OC
• Title of publication: Room-Temperature Isolation of Palladium(II) Organocarbonyl Intermediates in the Synthesis of Eight-Membered Lactams after Alkyne/CO Sequential Insertions
• Authors of publication: Garc\?ía-López, José-Antonio; Oliva-Madrid, Mar\?ía-José; Saura-Llamas, Isabel; Bautista, Delia; Vicente, José
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 4
• Pages of publication: 1094
• a: 8.5407 ± 0.001 Å
• b: 12.174 ± 0.0015 Å
• c: 18.682 ± 0.002 Å
• α: 90°
• β: 98.861 ± 0.002°
• γ: 90°
• Cell volume: 1919.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0646
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No