Information card for entry 2019414

Structure parameters

• Chemical name: Bis(1,3-benzothiazole-2-thiolato)bis[μ~2~-2-(benzylsulfanyl)anilinido]dichloridotripalladium(II) <i>N</i>,<i>N</i>-dimethylformamide disolvate
• Formula: C46 H46 Cl2 N6 O2 Pd3 S6
• Calculated formula: C46 H46 Cl2 N6 O2 Pd3 S6
• SMILES: [NH]12c3c([S](Cc4ccccc4)[Pd]2(Sc2[n]([Pd]41[n]1c(sc5c1cccc5)S[Pd]1([NH]4c4c([S]1Cc1ccccc1)cccc4)Cl)c1c(cccc1)s2)Cl)cccc3.CN(C=O)C.C(=O)N(C)C
• Title of publication: A trinuclear palladium(II) complex containing <i>N</i>,<i>S</i>-coordinating 2-(benzylsulfanyl)anilinide and 1,3-benzothiazole-2-thiolate ligands with a central square-planar PdN~4~ motif
• Authors of publication: Cross, Edward D.; MacDonald, Kristen L.; McDonald, Robert; Bierenstiel, Matthias
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 23 - 27
• a: 12.4298 ± 0.0006 Å
• b: 10.6137 ± 0.0005 Å
• c: 19.562 ± 0.001 Å
• α: 90°
• β: 99.5443 ± 0.0007°
• γ: 90°
• Cell volume: 2545 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes