Information card for entry 4121716

Structure parameters

• Formula: C56 H66 K N O9 P2
• Calculated formula: C56 H66 K N O9 P2
• 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: 10.8453 ± 0.0007 Å
• b: 18.1426 ± 0.0013 Å
• c: 26.216 ± 0.0017 Å
• α: 90°
• β: 93.676 ± 0.004°
• γ: 90°
• Cell volume: 5147.7 ± 0.6 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0602
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No