Information card for entry 7040461

Structure parameters

• Chemical name: complex 3a
• Formula: C36 H31 Cl2 N7 Pd2 S4
• Calculated formula: C36 H31 Cl2 N7 Pd2 S4
• SMILES: [Pd]12(Cl)[n]3c([C@H]4[Pd](Cl)([n]5c(CSc6ncccc6)cccc5[C@@H]2Sc2[n]1cccc2)[n]1ccccc1S4)cccc3CSc1ncccc1.C(#N)C.[Pd]12(Cl)[n]3c([C@@H]4[Pd](Cl)([n]5c(CSc6ncccc6)cccc5[C@H]2Sc2[n]1cccc2)[n]1ccccc1S4)cccc3CSc1ncccc1.C(#N)C
• 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: 11.028 ± 0.002 Å
• b: 11.8922 ± 0.0019 Å
• c: 14.942 ± 0.003 Å
• α: 73.82 ± 0.004°
• β: 89.554 ± 0.005°
• γ: 88.613 ± 0.006°
• Cell volume: 1881.4 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0559
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No