Information card for entry 7039755

Structure parameters

• Formula: C25 H27 Br Cl N O8 Pd S
• Calculated formula: C25 H27 Br Cl N O8 Pd S
• SMILES: [Pd]1(\C(=C(/C(=C(Br)/C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)(Cl)[n]2cccc3c2c(ccc3)[S]1C(C)(C)C
• Title of publication: The unexpected case of reactions of halogens and interhalogens with halide substituted Pd(ii) σ-butadienyl complexes.
• Authors of publication: Scattolin, Thomas; Visentin, Fabiano; Santo, Claudio; Bertolasi, Valerio; Canovese, Luciano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 28
• Pages of publication: 11560 - 11567
• a: 9.8374 ± 0.0002 Å
• b: 17.9906 ± 0.0007 Å
• c: 17.3653 ± 0.0005 Å
• α: 90°
• β: 91.846 ± 0.0018°
• γ: 90°
• Cell volume: 3071.73 ± 0.16 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 8
• 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: 0.0683
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No