Information card for entry 4077748

Structure parameters

• Formula: C70 H90 Cl26 N2 P2 Pd2
• Calculated formula: C70 H90 Cl26 N2 P2 Pd2
• SMILES: C(C)(C)(C)c1c([P@]2([Pd]3(Cl)[C@@H]2c2cc(ccc2)c2[n](cccc2)[Pd]2([C@@H](c4cc(ccc4)c4[n]3cccc4)[P@]2(C)c2c(cc(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)Cl)C)c(cc(c1)C(C)(C)C)C(C)(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis of Novel Phosphaalkene-Based Bidentate Ligands Mes*PCH(3-R-Ar) (R = Pyridyl, Carbaldimino) and Formation of Three-Membered Palladacycles Mes*(Me)P−CH(3-R-Ar)−PdCl by Carbapalladation of the PC Double Bond†
• Authors of publication: van der Sluis, Marcel; Beverwijk, Vincent; Termaten, Arjan; Bickelhaupt, Friedrich; Kooijman, Huub; Spek, Anthony L.
• Journal of publication: Organometallics
• Year of publication: 1999
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1402
• a: 13.6333 ± 0.0017 Å
• b: 18.674 ± 0.003 Å
• c: 18.33 ± 0.003 Å
• α: 90°
• β: 97.998 ± 0.012°
• γ: 90°
• Cell volume: 4621.2 ± 1.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1519
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No