Information card for entry 1508027

Structure parameters

• Formula: C36 H41 F3 O3 P2 Pd S
• Calculated formula: C36 H41 F3 O3 P2 Pd S
• Title of publication: Catalyst selection based on intermediate stability measured by mass spectrometry.
• Authors of publication: Wassenaar, Jeroen; Jansen, Eveline; van Zeist, Willem-Jan; Bickelhaupt, F. Matthias; Siegler, Maxime A.; Spek, Anthony L.; Reek, Joost N. H.
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 417 - 421
• a: 10.9546 ± 0.0007 Å
• b: 11.5774 ± 0.0008 Å
• c: 30.591 ± 0.002 Å
• α: 85.323 ± 0.003°
• β: 81.59 ± 0.003°
• γ: 63.569 ± 0.004°
• Cell volume: 3436.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No