Information card for entry 7102659

Structure parameters

• Common name: (o-Me2-TTF(PPh2)2(Mo(CO)4)2 Mo6O19
• Formula: C72 H52 Mo8 O27 P4 S8
• Calculated formula: C72 H52 Mo8 O27 P4 S8
• SMILES: C12=C([P](c3ccccc3)(c3ccccc3)[Mo](C#[O])([P]1(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])SC(=C1SC(=C(C)S1)C)S2.O1[Mo]234(O[Mo]567(O[Mo]891(O[Mo]1%10(O3)(=O)[O]3458[Mo](O[Mo]3(O2)(O7)(O%10)=O)(O1)(O9)(O6)=O)=O)=O)=O.C12=C([P](c3ccccc3)(c3ccccc3)[Mo](C#[O])([P]1(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])SC(=C1SC(=C(C)S1)C)S2
• 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: 21.602 ± 0.004 Å
• b: 11.893 ± 0.002 Å
• c: 17.225 ± 0.003 Å
• α: 90°
• β: 91.68 ± 0.03°
• γ: 90°
• Cell volume: 4423.4 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No