Information card for entry 4131669

Structure parameters

• Formula: C30 H29 N3 O5 S
• Calculated formula: C30 H29 N3 O5 S
• 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: 8.1556 ± 0.0011 Å
• b: 10.4321 ± 0.0013 Å
• c: 16.817 ± 0.002 Å
• α: 76.394 ± 0.003°
• β: 79.665 ± 0.004°
• γ: 71.2 ± 0.003°
• Cell volume: 1308.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• 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: Yes
• Has Fobs: No