Information card for entry 4024787

Structure parameters

• Formula: C14 H32 N2 O6 Pd
• Calculated formula: C14 H32 N2 O6 Pd
• SMILES: C1[NH](CCCC1)[Pd]([NH]1CCCCC1)(OC(=O)C)OC(=O)C.O.O
• Title of publication: Pd(0)/Cu(I)-Mediated Direct Arylation of 2'-Deoxyadenosines: Mechanistic Role of Cu(I) and Reactivity Comparisons with Related Purine Nucleosides
• Authors of publication: Thomas E. Storr; Christoph G. Baumann; Robert J. Thatcher; Sara De Ornellas; Adrian C. Whitwood; Ian J. S. Fairlamb
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5810 - 5821
• a: 9.2539 ± 0.0007 Å
• b: 16.3981 ± 0.0012 Å
• c: 6.2253 ± 0.0005 Å
• α: 90°
• β: 103.545 ± 0.001°
• γ: 90°
• Cell volume: 918.39 ± 0.12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No