Information card for entry 4031964

Structure parameters

• Formula: C25 H24 N5 O2 P Pd
• Calculated formula: C25 H24 N5 O2 P Pd
• SMILES: [Pd]1(c2c(c3[n]1cccc3)cccc2)([P]12CN3CN(CN(C3)C2)C1)N1C(=O)c2ccccc2C1=O
• Title of publication: Water-Soluble Pd-Imidate Complexes: Broadly Applicable Catalysts for the Synthesis of Chemically Modified Nucleosides via Pd-Catalyzed Cross-Coupling.
• Authors of publication: Gayakhe, Vijay; Ardhapure, Ajaykumar; Kapdi, Anant R.; Sanghvi, Yogesh S.; Serrano, Jose Luis; García, Luis; Pérez, Jose; García, Joaquím; Sánchez, Gregorio; Fischer, Christian; Schulzke, Carola
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 7
• Pages of publication: 2713 - 2729
• a: 14.8466 ± 0.0006 Å
• b: 9.9164 ± 0.0004 Å
• c: 15.3707 ± 0.0006 Å
• α: 90°
• β: 94.973 ± 0.001°
• γ: 90°
• Cell volume: 2254.43 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No