Information card for entry 7030180

Structure parameters

• Formula: C29 H30 Br Cl2 N2 P Pd
• Calculated formula: C29 H30 Br Cl2 N2 P Pd
• SMILES: [Pd]1([N](=P(C(C[NH]1CCC)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1)(Cl)Cl
• Title of publication: Palladium complexes derived from N,N-bidentate NH-iminophosphorane ligands: synthesis and use as catalysts in the Sonogashira reaction.
• Authors of publication: Alajarin, Mateo; Lopez-Leonardo, Carmen; Llamas-Lorente, Pilar; Raja, Rosalia; Bautista, Delia; Orenes, Raul-Angel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 39
• Pages of publication: 12259 - 12269
• a: 8.5072 ± 0.0004 Å
• b: 20.6152 ± 0.0009 Å
• c: 16.0082 ± 0.0007 Å
• α: 90°
• β: 96.562 ± 0.002°
• γ: 90°
• Cell volume: 2789.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No