Information card for entry 4120984

Structure parameters

• Formula: C34 H44 B2 F8 P2 Pd2 S
• Calculated formula: C34 H44 B2 F8 P2 Pd2 S
• SMILES: [Pd]12345[Pd]678([P](c9c([C]%107=[CH]6[CH]3=[C]2(C=C%10)c2ccccc2[P]1(C(C)C)C(C)C)cccc9)(C(C)C)C(C)C)[CH]1[CH]5=[CH]4S[CH]8=1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Dipalladium(I) Terphenyl Diphosphine Complexes as Models for Two-Site Adsorption and Activation of Organic Molecules
• Authors of publication: Sibo Lin; David E. Herbert; Alexandra Velian; Michael W. Day; Theodor Agapie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 15830 - 15840
• a: 19.29 ± 0.0011 Å
• b: 16.1824 ± 0.0009 Å
• c: 23.3891 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7301.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No