Information card for entry 4079274

Structure parameters

• Formula: C8 H16 N2 O4 Pd S3
• Calculated formula: C8 H16 N2 O4 Pd S3
• SMILES: [Pd]12([S]3CC[S]1CC[S]2CC3)(CN(=O)=O)CN(=O)=O
• 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: 7.8595 ± 0.0016 Å
• b: 9.904 ± 0.002 Å
• c: 18.205 ± 0.004 Å
• α: 90°
• β: 95.96 ± 0.03°
• γ: 90°
• Cell volume: 1409.4 ± 0.5 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• 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: 0.0478
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No