Information card for entry 4087310

Structure parameters

• Formula: C14 H21 P Pd S10
• Calculated formula: C14 H21 P Pd S10
• SMILES: C[S]1C2=C(SC(=S)S2)S[Pd]1([P](CC)(CC)CC)SC1=C(SC)SC(=S)S1
• Title of publication: Experimental and Theoretical Studies on the Mechanism of the C‒S Bond Activation of PdII Thiolate/Thioether Complexes
• Authors of publication: Kumar, Sushil; Guyon, Fabrice; Knorr, Michael; Labat, Stéphane; Miqueu, Karinne; Golz, Christopher; Strohmann, Carsten
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 7
• Pages of publication: 1303
• a: 10.8179 ± 0.0008 Å
• b: 29.265 ± 0.002 Å
• c: 7.604 ± 0.0006 Å
• α: 90°
• β: 98.541 ± 0.007°
• γ: 90°
• Cell volume: 2380.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0633
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No