Information card for entry 4087697

Structure parameters

• Formula: C29 H50 Cl3 D F6 O4 P2 Pd
• Calculated formula: C29 H50 Cl3 D F6 O4 P2 Pd
• SMILES: [Pd]1([P](C(C)(C)C)(C[C@@H]2CCCC[C@H]2C[P]1(C(C)(C)C)C(C)(C)C)C(C)(C)C)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F.ClC(Cl)(Cl)[2H]
• Title of publication: Palladium Complexes with Bulky Diphosphine Ligands as Highly Selective Catalysts for the Synthesis of (Bio-) Adipic Acid from Pentenoic Acid Mixtures.
• Authors of publication: Low, Choon Heng; Nobbs, James D.; van Meurs, Martin; Stubbs, Ludger P.; Drent, Eite; Aitipamula, Srinivasulu; Pung, Michelle H. L.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 4281
• a: 11.571 ± 0.002 Å
• b: 14.669 ± 0.003 Å
• c: 12.083 ± 0.002 Å
• α: 90°
• β: 115.56 ± 0.03°
• γ: 90°
• Cell volume: 1850.2 ± 0.7 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No