Information card for entry 4079273

Structure parameters

• Formula: C10 H18 O4 Pd S3
• Calculated formula: C10 H18 O4 Pd S3
• SMILES: [Pd]1([S]2CCSCC[S]1CC2)(OC(=O)C)OC(=O)C
• Title of publication: C‒H Bond Activation by a Palladium(II) Thioether Complex: Formation of the Bis(nitromethanate) Complex [Pd(9S3)(CH2NO2)2]
• Authors of publication: Lee, John P.; Keller, C. Luke; Werlein, Ashley A.; Janzen, Daron E.; VanDerveer, Donald G.; Grant, Gregory J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 18
• Pages of publication: 6505
• a: 7.9701 ± 0.0016 Å
• b: 13.576 ± 0.003 Å
• c: 13.316 ± 0.003 Å
• α: 90°
• β: 96.49 ± 0.008°
• γ: 90°
• Cell volume: 1431.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1316
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.199
• Weighted residual factors for all reflections included in the refinement: 0.2519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No