Information card for entry 4087506

Structure parameters

• Common name: jonlm04
• Chemical name: (dippe)Pd(k2-thioxanthene)
• Formula: C27 H42 P2 Pd S
• Calculated formula: C27 H42 P2 Pd S
• SMILES: [Pd]12(Sc3c(Cc4c2cccc4)cccc3)[P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: Room-Temperature Carbon‒Sulfur Bond Activation by a Reactive (dippe)Pd Fragment
• Authors of publication: Munjanja, Lloyd; Brennessel, William W.; Jones, William D.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1716
• a: 11.4815 ± 0.001 Å
• b: 15.9111 ± 0.0014 Å
• c: 14.9123 ± 0.0014 Å
• α: 90°
• β: 94.157 ± 0.002°
• γ: 90°
• Cell volume: 2717.1 ± 0.4 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.0487
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No