Information card for entry 4087312

Structure parameters

• Formula: C4 H3 S5
• Calculated formula: C4 H3 S5
• 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: 16.0938 ± 0.0016 Å
• b: 8.6656 ± 0.0007 Å
• c: 12.4033 ± 0.0018 Å
• α: 90°
• β: 116.138 ± 0.013°
• γ: 90°
• Cell volume: 1552.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No