Information card for entry 4308855

Structure parameters

• Formula: C40.5 H34 Mo O4.5 P2 S4
• Calculated formula: C40.5 H34 Mo O4.5 P2 S4
• SMILES: [Mo]1([P](C2=C(SC(=C(S2)C)C)C([P]1(c1ccccc1)c1ccccc1)=C1SC(=C(S1)C)C)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O].CO
• Title of publication: Redox-Active Dithiafulvenyldiphenylphosphine as a Mono- or Bidentate Ligand: Intramolecular Coupling Reaction in the Coordination Sphere of a Metal Carbonyl Fragment
• Authors of publication: Michel Guerro; Thierry Roisnel; Pascal Pellon; Dominique Lorcy
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3347 - 3355
• a: 12.361 ± 0.005 Å
• b: 17.884 ± 0.005 Å
• c: 19.837 ± 0.005 Å
• α: 108.153 ± 0.005°
• β: 97.856 ± 0.005°
• γ: 100.075 ± 0.005°
• Cell volume: 4016 ± 2 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: 0.1233
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No