Information card for entry 4075642

Structure parameters

• Formula: C59 H83 N4 O4 P Pd
• Calculated formula: C59 H83 N4 O4 P Pd
• SMILES: [Pd]1([P](c2ccccc2C1)(c1ccccc1C)c1ccccc1C)(=C1N(C=CN1C1CCCCC1)C1CCCCC1)=C1N(C=CN1C1CCCCC1)C1CCCCC1.O=C(C)CC(O)(C)C.O=C([O-])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: 10.66 ± 0.0001 Å
• b: 13.4585 ± 0.0002 Å
• c: 38.2426 ± 0.0009 Å
• α: 90°
• β: 94.103 ± 0.001°
• γ: 90°
• Cell volume: 5472.51 ± 0.16 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 6
• 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: 0.0554
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No