Information card for entry 4068293

Structure parameters

• Formula: C42 H31 I O2 P2 Pd
• Calculated formula: C42 H31 I O2 P2 Pd
• SMILES: c12[Pd]3(I)[P](c4ccccc4)(c4ccccc4)Oc4c(c1cccc2c1ccccc1O[P]3(c1ccccc1)c1ccccc1)cccc4
• Title of publication: m-Terphenyl Anchored Palladium Diphosphinite PCP-Pincer Complexes That Promote the Suzuki−Miyaura Reaction Under Mild Conditions
• Authors of publication: Lipke, Mark C.; Woloszynek, Robert A.; Ma, Liqing; Protasiewicz, John D.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 188
• a: 15.1802 ± 0.0005 Å
• b: 11.6483 ± 0.0003 Å
• c: 19.6981 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3483.09 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No