Information card for entry 4068124

Structure parameters

• Formula: C45 H53 Br Cl2 N O P Pd
• Calculated formula: C45 H52.99 Br Cl2.01 N O P Pd
• 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: 10.9036 ± 0.0003 Å
• b: 14.6554 ± 0.0004 Å
• c: 25.5143 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4077.1 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No