Information card for entry 4072804

Structure parameters

• Formula: C26 H22 N4 O4 Pd S2
• Calculated formula: C26 H22 N4 O4 Pd S2
• SMILES: [Pd]123N(S(=O)(=O)c4ccc(cc4)C)c4c([N]1=Nc1c(N3S(=O)(=[O]2)c2ccc(cc2)C)cccc1)cccc4
• Title of publication: Carbon−Nitrogen Bond-Forming Reactions of Palladacycles with Hypervalent Iodine Reagents
• Authors of publication: Dick, Allison R.; Remy, Matthew S.; Kampf, Jeff W.; Sanford, Melanie S.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 6
• Pages of publication: 1365
• a: 9.011 ± 0.002 Å
• b: 13.302 ± 0.003 Å
• c: 21.558 ± 0.005 Å
• α: 93.819 ± 0.006°
• β: 97.112 ± 0.006°
• γ: 99.438 ± 0.006°
• Cell volume: 2519.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.7758 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No