Information card for entry 7061234

Structure parameters

• Formula: C16 H17 Cl N4 Pd S
• Calculated formula: C16 H17 Cl N4 Pd S
• SMILES: c12[Pd]([N](c3ccccc3)=Nc2cccc1)([S]=C1N(CCN1)C)Cl
• Title of publication: Heterocyclic-2-thione derivatives of metals incorporating cyclopalladated azobenzenes of variable nuclearity and N,S-bridged 1D polymer of [bis(pyridine-2-thiolato)mercury(ii)]
• Authors of publication: Lobana, Tarlok S.; Sandhu, Amanpreet K.; Hundal, Geeta; Jasinski, Jerry P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 6
• Pages of publication: 2722 - 2729
• a: 7.3138 ± 0.0002 Å
• b: 11.8378 ± 0.0003 Å
• c: 19.4817 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1686.71 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No