Information card for entry 4121715

Structure parameters

• Formula: C52 H58 K N O5 P2
• Calculated formula: C52 H58 K N O5 P2
• SMILES: [K]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.P(c1cccc2[N-]c3cccc(P(c4ccccc4)c4ccccc4)c3Oc12)(c1ccccc1)c1ccccc1.O1CCCC1
• 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: 10.8873 ± 0.0006 Å
• b: 14.8827 ± 0.0009 Å
• c: 15.9049 ± 0.0009 Å
• α: 74.193 ± 0.003°
• β: 72.57 ± 0.003°
• γ: 74.146 ± 0.002°
• Cell volume: 2313.7 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No