Information card for entry 7061870

Structure parameters

• Formula: C18 H18 N2 O3 Pd S2
• Calculated formula: C18 H18 N2 O3 Pd S2
• SMILES: [Pd]12([S](C(=NN2c2ccccc2[S]1C)C(=O)C)c1ccccc1)OC(=O)C
• Title of publication: Effect of chalcogen bonding interactions on molecular structures; theoretical and crystallographic studies on two palladium(ii) acetate complexes
• Authors of publication: Al-Noaimi, Mousa; Awwadi, Firas F.; Hendal, Abdellah; Aljammal, Azzam; Talib, Wamidh H.; Mahmod, Asma Ismail
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 38
• Pages of publication: 18551 - 18562
• a: 10.1468 ± 0.0001 Å
• b: 10.3596 ± 0.0001 Å
• c: 10.7714 ± 0.0001 Å
• α: 78.54 ± 0.001°
• β: 61.976 ± 0.001°
• γ: 64.654 ± 0.001°
• Cell volume: 903.282 ± 0.019 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No