Information card for entry 7007698

Structure parameters

• Formula: C38 H41 Cl2 N2 O3 P3 Pd
• Calculated formula: C38 H41 Cl2 N2 O3 P3 Pd
• SMILES: C([P](c1ccccc1)(c1ccccc1)[Pd](C#[N]c1c(cccc1C)C)(Cl)Cl)P(c1ccccc1)(c1ccccc1)=NP(=O)(OCC)OCC
• Title of publication: Synthesis and reactivity studies of palladium(II) complexes containing the N-phosphorylated iminophosphorane-phosphine ligands Ph2PCH2P{=NP(=O)(OR)2}Ph2 (R=Et, Ph): application to the catalytic synthesis of 2,3-dimethylfuran.
• Authors of publication: Cadierno, Victorio; Díez, Josefina; García-Alvarez, Joaquín; Gimeno, José; Nebra, Noel; Rubio-García, Javier
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 47
• Pages of publication: 5593 - 5604
• a: 13.6438 ± 0.0001 Å
• b: 14.8151 ± 0.0002 Å
• c: 23.1199 ± 0.0002 Å
• α: 90°
• β: 122.635 ± 0.005°
• γ: 90°
• Cell volume: 3935.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No