Information card for entry 4121717

Structure parameters

• Formula: C42 H32 Cl N O P2 Pd
• Calculated formula: C42 H32 Cl N O P2 Pd
• Title of publication: NiXantphos: A Deprotonatable Ligand for Room-Temperature Palladium-Catalyzed Cross-Couplings of Aryl Chlorides.
• Authors of publication: Zhang, Jiadi; Bellomo, Ana; Trongsiriwat, Nisalak; Jia, Tiezheng; Carroll, Patrick J.; Dreher, Spencer D.; Tudge, Matthew T.; Yin, Haolin; Robinson, Jerome R.; Schelter, Eric J.; Walsh, Patrick J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 17
• Pages of publication: 6276 - 6287
• a: 39.5647 ± 0.0019 Å
• b: 12.2212 ± 0.0006 Å
• c: 24.1733 ± 0.0013 Å
• α: 90°
• β: 124.594 ± 0.002°
• γ: 90°
• Cell volume: 9621.9 ± 0.9 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No