Information card for entry 4073917

Structure parameters

• Formula: C28 H47 F3 O4 P2 Pd
• Calculated formula: C28 H47 F3 O4 P2 Pd
• SMILES: C(C)(C)[P]1(C(C)C)Oc2c3c(c(cc2C(C)(C)C)C(C)(C)C)O[P](C(C)C)(C(C)C)[Pd]13OC(=O)C(F)(F)F
• Title of publication: Simple Palladacyclic and Platinacyclic Catalysts for the 1,4-Conjugate Addition of Arylboronic Acids and Arylsiloxanes to Enones
• Authors of publication: Bedford, Robin B.; Betham, Michael; Charmant, Jonathan P. H.; Haddow, Mairi F.; Orpen, A. Guy; Pilarski, Lukasz T.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 25
• Pages of publication: 6346
• a: 14.7332 ± 0.0004 Å
• b: 10.3695 ± 0.0007 Å
• c: 23.1394 ± 0.0014 Å
• α: 90°
• β: 96.308 ± 0.004°
• γ: 90°
• Cell volume: 3513.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0423
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No