Information card for entry 7061869

Structure parameters

• Formula: C23 H22 N2 O4 Pd S2
• Calculated formula: C23 H22 N2 O4 Pd S2
• SMILES: [Pd]12([S](c3c(N2N=C([S]1c1ccccc1)C(=O)C)cccc3)c1ccccc1)OC(=O)C.O
• 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: 9.4336 ± 0.0006 Å
• b: 9.6103 ± 0.0007 Å
• c: 13.3454 ± 0.0011 Å
• α: 82.933 ± 0.007°
• β: 86.757 ± 0.006°
• γ: 70.139 ± 0.006°
• Cell volume: 1129.14 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.058
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No