Information card for entry 4066511

Structure parameters

• Formula: C15 H20 Cl2 N2 Pd S
• Calculated formula: C15 H20 Cl2 N2 Pd S
• SMILES: [Pd]1([S](CCN2C=1N(C=C2)CCCC)c1ccccc1)(Cl)Cl
• Title of publication: Thioether-Functionalized N-Heterocyclic Carbenes: Mono- and Bis-(S,CNHC) Palladium Complexes, Catalytic C−C Coupling, and Characterization of a Unique Ag4I4(S,CNHC)2Planar Cluster†
• Authors of publication: Fliedel, Christophe; Braunstein, Pierre
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5614
• a: 8.1019 ± 0.0006 Å
• b: 9.1229 ± 0.0006 Å
• c: 12.9251 ± 0.0008 Å
• α: 91.079 ± 0.004°
• β: 101.68 ± 0.004°
• γ: 112.159 ± 0.004°
• Cell volume: 861.66 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No