Information card for entry 7011707

Structure parameters

• Chemical name: [Tricarbonyl-bis(dimethylphosphino)ethane-thioformaldehyde-tungsten]
• Formula: C10 H18 O3 P2 S W
• Calculated formula: C10 H18 O3 P2 S W
• SMILES: [W]12(SC2)([P](CC[P]1(C)C)(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, structure, DFT calculations, and full vibrational analysis of the prototypical thioformaldehyde complex mer-[W(CO)3(Me2PC2H4PMe2)(η2-SCH2)]
• Authors of publication: Wolfdieter A. Schenk; Birgit Vedder; Matthias Klüglein; Damien Moigno; Wolfgang Kiefer
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 16
• Pages of publication: 3123 - 3128
• a: 9.1843 ± 0.0005 Å
• b: 12.4238 ± 0.0007 Å
• c: 13.6206 ± 0.0007 Å
• α: 90°
• β: 90.483 ± 0.001°
• γ: 90°
• Cell volume: 1554.11 ± 0.15 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.0205
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No