Information card for entry 4131301

Structure parameters

• Formula: C30 H90 I10 Na4 O15 S15
• Calculated formula: C30 H90 I10 Na3.999 O15 S15
• SMILES: CS(=O)C.CS(=O)C.CS(=O)C.[I-].I[I-]I.I[I-]I.[Na+].[Na+].[Na+].[Na+].S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.I[I-]I
• Title of publication: A Role for Pd(IV) in Catalytic Enantioselective C-H Functionalization with Monoprotected Amino Acid Ligands under Mild Conditions.
• Authors of publication: Plata, R. Erik; Hill, David E.; Haines, Brandon E.; Musaev, Djamaladdin G.; Chu, Ling; Hickey, David P.; Sigman, Matthew S.; Yu, Jin-Quan; Blackmond, Donna G.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 27
• Pages of publication: 9238 - 9245
• a: 11.9018 ± 0.0003 Å
• b: 11.9018 ± 0.0003 Å
• c: 32.8715 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4032.51 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No