Information card for entry 7711751

Structure parameters

• Formula: C34 H23 Cl11 Hg N6 Pd S
• Calculated formula: C34 H23 Cl11 Hg N6 Pd S
• SMILES: [Hg]1([S]2[Pd]3([n]4cccc5ccc6ccc[n]3c6c45)N(C#N)c3ccccc23)([n]2cccc3ccc4ccc[n]1c4c23)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Palladium(II) ortho-cyano-aminothiophenolate (ocap) complexes
• Authors of publication: Hogarth, Graeme; Al-Jibori, Subhi A.; Al-Janabi, Ahmed; Irzoqi, Ahmed A.; Basak-Modi, Sucharita; Orton, Georgia; Ghosh, Shishir; Wagner, Christoph; Abdullah, Ali I. A.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 13.321 ± 0.003 Å
• b: 12.444 ± 0.003 Å
• c: 24.332 ± 0.006 Å
• α: 90°
• β: 97.025 ± 0.004°
• γ: 90°
• Cell volume: 4003.2 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0755
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 0.798
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No