Information card for entry 4065503

Structure parameters

• Formula: C30 H58 Cl4 N2 O2 P2 Pd
• Calculated formula: C30 H58 Cl4 N2 O2 P2 Pd
• SMILES: CN(C(=O)C#C[Pd](C#CC(=O)N(C)C)([P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C)C.ClCCl.ClCCl
• Title of publication: Palladium Alkynyl and Allenylidene Complexes: Very Efficient Precatalysts for C‒C Coupling Reactions
• Authors of publication: Wuttke, Evelyn; Nägele, Bettina; Weibert, Bernhard; Kessler, Florian
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 22
• Pages of publication: 6270
• a: 11.614 ± 0.002 Å
• b: 10.94 ± 0.002 Å
• c: 16.303 ± 0.006 Å
• α: 90°
• β: 112.5 ± 0.02°
• γ: 90°
• Cell volume: 1913.7 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No