Information card for entry 4075371

Structure parameters

• Formula: C42 H31 Br O2 P2 Pd
• Calculated formula: C42 H31 Br O2 P2 Pd
• SMILES: c12[Pd]3([P](c4ccccc4)(c4ccccc4)Oc4c(c1cccc2c1ccccc1O[P]3(c1ccccc1)c1ccccc1)cccc4)Br
• Title of publication: A New Twist on Pincer Ligands and Complexes
• Authors of publication: Ma, Liqing; Woloszynek, Robert A.; Chen, Weizhong; Ren, Tong; Protasiewicz, John D.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 14
• Pages of publication: 3301
• a: 14.9444 ± 0.0002 Å
• b: 11.6289 ± 0.0002 Å
• c: 19.7745 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3436.55 ± 0.09 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: 0.0677
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No