Information card for entry 7129149

Structure parameters

• Formula: C36 H36 Cl2 Mo O2 P2 S2
• Calculated formula: C36 H36 Cl2 Mo O2 P2 S2
• SMILES: [Mo]123([S](C3)C3=C(S1)CCCC3)([P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O].C(Cl)Cl
• Title of publication: Reduction induced S-nucleophilicity in mono-dithiolene molybdenum complexes - in situ generation of sulfonium ligands
• Authors of publication: Elvers, Benedict Josua; Krewald, Vera; Schulzke, Carola; Fischer, Christian
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 8.8543 ± 0.0018 Å
• b: 10.246 ± 0.002 Å
• c: 19.033 ± 0.004 Å
• α: 90°
• β: 91.12 ± 0.03°
• γ: 90°
• Cell volume: 1726.4 ± 0.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No