Information card for entry 4084342

Structure parameters

• Formula: C46 H35 Cl N P Pd
• Calculated formula: C46 H35 Cl N P Pd
• SMILES: [Pd]1(Cl)([P](C2=C(C3c4ccccc4C2c2ccccc32)c2ccccc2)(c2ccccc2)c2ccccc2)[NH2]c2ccccc2c2ccccc12
• Title of publication: Palladium-Catalyzed Suzuki‒Miyaura Cross-Couplings with 2-Diethylphosphonato-Substituted Aryl- and Naphthylboronate Esters as the Nucleophilic Partner: A Complementary Approach to the Synthesis of Biaryl Monophosphonates
• Authors of publication: Doherty, Simon; Knight, Julian G.; Ward, Nicholas A. B.; Perry, Daniel O.; Bittner, Dror M.; Probert, Michael R.; Westcott, Stephen A.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5209
• a: 13.5306 ± 0.0007 Å
• b: 18.3786 ± 0.001 Å
• c: 22.8721 ± 0.0012 Å
• α: 73.9259 ± 0.0016°
• β: 73.7859 ± 0.0017°
• γ: 77.1431 ± 0.0017°
• Cell volume: 5182.5 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.1082
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No