Information card for entry 4072805

Structure parameters

• Formula: C25 H20 Cl N3 O2 Pd S
• Calculated formula: C25 H20 Cl N3 O2 Pd S
• SMILES: [Pd]1(Cl)([n]2cccc3ccc4cccc(N1S(=O)(=O)c1ccc(cc1)C)c4c23)[n]1ccccc1
• 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: 31.742 ± 0.002 Å
• b: 9.146 ± 0.0006 Å
• c: 19.6641 ± 0.0012 Å
• α: 90°
• β: 127.054 ± 0.001°
• γ: 90°
• Cell volume: 4556 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No