Information card for entry 7060343

Structure parameters

• Formula: C31 H26 N2 O7 Pd2 S2
• Calculated formula: C31 H26 N2 O7 Pd2 S2
• SMILES: [Pd]123([Pd]4([O]=C(O1)C)(OC(=[O]2)C)[n]1c(sc2c1cccc2)c1ccc(O)cc41)[n]1c(sc2c1cccc2)c1c3cc(O)cc1.OC
• Title of publication: A case study of Pd⋯Pd intramolecular interaction in a benzothiazole based palladacycle; catalytic activity toward amide synthesis via an isocyanide insertion pathway
• Authors of publication: Loni, Masood; Balmohammadi, Yaser; Dadgar Yeganeh, Reza; Imani, Kaveh; Notash, Behrouz; Bazgir, Ayoob
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 6
• Pages of publication: 3290 - 3297
• a: 7.9107 ± 0.0016 Å
• b: 12.229 ± 0.002 Å
• c: 30.953 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2994.4 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0897
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No