Information card for entry 4068125

Structure parameters

• Formula: C49 H61 F3 N O5 P Pd S
• Calculated formula: C49 H61 F3 N O5 P Pd S
• Title of publication: Stoichiometric Reactivity Relevant to the Mor-DalPhos/Pd-Catalyzed Cross-Coupling of Ammonia and 1-Bromo-2-(phenylethynyl)benzene
• Authors of publication: Alsabeh, Pamela G.; McDonald, Robert; Stradiotto, Mark
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 1049
• a: 10.7231 ± 0.0008 Å
• b: 16.1892 ± 0.0012 Å
• c: 26.826 ± 0.002 Å
• α: 90°
• β: 105.509 ± 0.0009°
• γ: 90°
• Cell volume: 4487.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No