Information card for entry 4075641

Structure parameters

• Formula: C43 H38 N3 O2 P Pd
• Calculated formula: C43 H38 N3 O2 P Pd
• SMILES: [Pd]1([P](c2ccccc2C1)(c1ccccc1C)c1ccccc1C)(OC(=O)C)=C1N(N=C(N1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Characterization ofN-Heterocyclic Carbene Phospha-Palladacycles and Their Properties in Heck Catalysis†
• Authors of publication: Frey, Guido D.; Schütz, Jan; Herdtweck, Eberhardt; Herrmann, Wolfgang A.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 18
• Pages of publication: 4416
• a: 10.4761 ± 0.0001 Å
• b: 12.1957 ± 0.0001 Å
• c: 16.3896 ± 0.0001 Å
• α: 109.446 ± 0.0004°
• β: 92.8248 ± 0.0004°
• γ: 112.449 ± 0.0003°
• Cell volume: 1787.13 ± 0.03 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No