Information card for entry 4131668

Structure parameters

• Formula: C24 H19 N3 O4 Pd
• Calculated formula: C24 H19 N3 O4 Pd
• SMILES: [Pd]123[n]4ccccc4c4[n]3c(C(=O)N2CCC(c2c(O1)c1ccccc1oc2=O)C)ccc4
• Title of publication: Tridentate Directing Groups Stabilize 6-Membered Palladacycles in Catalytic Alkene Hydrofunctionalization.
• Authors of publication: O'Duill, Miriam L; Matsuura, Rei; Wang, Yanyan; Turnbull, Joshua L.; Gurak, Jr, John A; Gao, De-Wei; Lu, Gang; Liu, Peng; Engle, Keary M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 44
• Pages of publication: 15576 - 15579
• a: 30.559 ± 0.0009 Å
• b: 7.1819 ± 0.0002 Å
• c: 26.4061 ± 0.0009 Å
• α: 90°
• β: 103.31 ± 0.002°
• γ: 90°
• Cell volume: 5639.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0424
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No