Information card for entry 4119613

Structure parameters

• Formula: C47 H104 F6 O6 P6 Pd2 S2
• Calculated formula: C47 H104 F6 O6 P6 Pd2 S2
• Title of publication: Isomerization of Terminal Epoxides by a [Pd-H] Catalyst: A Combined Experimental and Theoretical Mechanistic Study
• Authors of publication: Devendra J. Vyas; Evgeny Larionov; Céline Besnard; Laure Guénée; Clément Mazet
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6177 - 6183
• a: 14.9673 ± 0.0005 Å
• b: 28.4151 ± 0.0008 Å
• c: 15.1131 ± 0.0005 Å
• α: 90°
• β: 94.181 ± 0.003°
• γ: 90°
• Cell volume: 6410.5 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No