Information card for entry 4075643

Structure parameters

• Formula: C35 H38 N3 O2 P Pd
• Calculated formula: C35 H38 N3 O2 P Pd
• SMILES: [Pd]1([P](c2ccccc2C)(c2ccccc2C)c2ccccc2C1)(OC(=O)C)=C1N(C=CN1c1ncccc1)C(C)(C)C
• 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: 12.6248 ± 0.0001 Å
• b: 17.9528 ± 0.0001 Å
• c: 27.0927 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6140.57 ± 0.07 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No