Information card for entry 7040459

Structure parameters

• Chemical name: complex 5
• Formula: C27 H24 F3 N O3 Pd S3
• Calculated formula: C27 H24 F3 N O3 Pd S3
• SMILES: [Pd]12([S](Cc3[n]2c(ccc3)C[S]1c1ccccc1)c1ccccc1)Cc1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Oxygenation of a benzyl ligand in SNS-palladium complexes with O2: acceleration by anions or Brønsted acids.
• Authors of publication: Shimokawa, Reina; Kawada, Yumi; Hayashi, Miki; Kataoka, Yasutaka; Ura, Yasuyuki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 41
• Pages of publication: 16112 - 16116
• a: 10.224 ± 0.002 Å
• b: 13.422 ± 0.003 Å
• c: 20.061 ± 0.004 Å
• α: 90°
• β: 102.936 ± 0.004°
• γ: 90°
• Cell volume: 2683 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0533
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No