Information card for entry 4073459

Structure parameters

• Formula: C85 H80 Cl2 N2 O4 P4 Pd2
• Calculated formula: C85 H80 Cl2 N2 O4 P4 Pd2
• SMILES: [Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#N)C(=O)OC(C)(C)C.ClCCl
• Title of publication: Preparation, Structures, and Thermal Reactivity of Alkoxycarbonyl(cyano)palladium(II) Complexestrans-Pd(COOR)(CN)(PPh3)2(R = Me, Et,nPr,iPr,nBu,tBu, and Bn) as Intermediates of the Palladium-Catalyzed Cyanoesterification of Norbornene Derivatives
• Authors of publication: Nishihara, Yasushi; Miyasaka, Mitsuru; Inoue, Yoshiaki; Yamaguchi, Tomoka; Kojima, Masaaki; Takagi, Kentaro
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 16
• Pages of publication: 4054
• a: 16.215 ± 0.003 Å
• b: 15.318 ± 0.003 Å
• c: 17.591 ± 0.003 Å
• α: 90°
• β: 115.382 ± 0.006°
• γ: 90°
• Cell volume: 3947.5 ± 1.3 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.2125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No