Information card for entry 7709286

Structure parameters

• Formula: C31 H48 N4 O12 Pd S2
• Calculated formula: C31 H48 N4 O12 Pd S2
• SMILES: O=C1N([Pd]2(N3C(=O)c4c(S3(=O)=O)cccc4)[N](C[C@@H](O)C)(CC[N]2(C[C@H](O)C)C[C@H](O)C)C[C@H](O)C)S(=O)(=O)c2ccccc12.O=C(C)C.O.O=C1N([Pd]2(N3C(=O)c4c(S3(=O)=O)cccc4)[N](C[C@H](O)C)(CC[N]2(C[C@@H](O)C)C[C@@H](O)C)C[C@@H](O)C)S(=O)(=O)c2ccccc12.O=C(C)C.O
• Title of publication: Quadrol-Pd(II) complexes: phosphine-free precatalysts for the room-temperature Suzuki-Miyaura synthesis of nucleoside analogues in aqueous media
• Authors of publication: Serrano, Jose Luis; Gaware, Sujeet; Pérez de Haro, Jose Antonio; Pérez, Jose; Lozano, Pedro; Kori, Santosh; Dandela, Rambabu; Sanghvi, Yogesh S.; Kapdi, Anant R.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 14.7548 ± 0.0007 Å
• b: 14.9919 ± 0.0008 Å
• c: 33.94 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7507.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No