Information card for entry 7102658

Structure parameters

• Common name: o-Me2-TTF(PPh2)2(Mo(CO)4)
• Formula: C36 H26 Mo O4 P2 S4
• Calculated formula: C36 H26 Mo O4 P2 S4
• SMILES: [Mo]1([P](C2=C(SC(=C3SC(=C(S3)C)C)S2)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: First cation radical salt of a tetrathiafulvalene-based phosphine metal complex.
• Authors of publication: Avarvari, Narcis; Fourmigué, Marc
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 11
• Pages of publication: 1300 - 1301
• a: 12.821 ± 0.001 Å
• b: 18.266 ± 0.002 Å
• c: 18.629 ± 0.002 Å
• α: 114.96 ± 0.01°
• β: 105.5 ± 0.01°
• γ: 95.5 ± 0.01°
• Cell volume: 3701.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0874
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.767
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No