Information card for entry 4087504

Structure parameters

• Common name: jonlm01
• Chemical name: (dippe)Pd(k2-DBT)
• Formula: C26 H40 P2 Pd S
• Calculated formula: C26 H40 P2 Pd S
• SMILES: [Pd]12(Sc3c(c4c2cccc4)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: 8.7821 ± 0.0014 Å
• b: 18.6 ± 0.003 Å
• c: 31.739 ± 0.005 Å
• α: 90°
• β: 97.011 ± 0.003°
• γ: 90°
• Cell volume: 5145.7 ± 1.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1353
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No