Information card for entry 4112537

Structure parameters

• Formula: C104 H150 B4 F16 N4 O5 P8 Pd2
• Calculated formula: C104 H150 B4 F16 N4 O5 P8 Pd2
• SMILES: [Pd]12([P](c3cccc4C(c5cccc([P]1(CC)CC)c5Oc34)(C)C)(CC)CC)[P](c1cccc3C(c4cccc([P]2(CC)CC)c4Oc13)(C)C)(CC)CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O(CC)CC.N#CC.N#CC
• Title of publication: Using Ligand Bite Angles To Control the Hydricity of Palladium Diphosphine Complexes
• Authors of publication: James W. Raebiger; Alex Miedaner; Calvin J. Curtis; Susie M. Miller; Oren P. Anderson; Daniel L. DuBois
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 5502 - 5514
• a: 14.0903 ± 0.0019 Å
• b: 18.715 ± 0.003 Å
• c: 23.13 ± 0.003 Å
• α: 106.886 ± 0.002°
• β: 106.065 ± 0.003°
• γ: 90.951 ± 0.003°
• Cell volume: 5577.2 ± 1.4 ų
• Cell temperature: 164 ± 2 K
• Ambient diffraction temperature: 164 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.2142
• Weighted residual factors for all reflections included in the refinement: 0.2393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No