Information card for entry 7704551

Structure parameters

• Formula: C68 H76 B Cl2 Na O8 P2 Pd S2
• Calculated formula: C68 H76 B Cl2 Na O8 P2 Pd S2
• SMILES: [Pd]12(Sc3c(S1)cc1[O]4[Na]567([OH]C)([O](CC4)CC[O]5CC[O]6CC[O]7c1c3)[OH]C)[P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1.C(Cl)Cl.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.OC
• Title of publication: Oxidative addition of tetrathiocins to palladium(0) and platinum(0): a route to dithiolate coordination complexes.
• Authors of publication: Watanabe, Lara K.; Wrixon, Justin D.; Ahmed, Zeinab S.; Hayward, John J.; Abbasi, Parisa; Pilkington, Melanie; Macdonald, Charles L. B.; Rawson, Jeremy M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 26
• Pages of publication: 9086 - 9093
• a: 9.565 ± 0.007 Å
• b: 17.558 ± 0.012 Å
• c: 20.088 ± 0.014 Å
• α: 95.318 ± 0.009°
• β: 98.525 ± 0.009°
• γ: 100.269 ± 0.009°
• Cell volume: 3258 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No