Information card for entry 4313407

Structure parameters

• Common name: Compound X
• Formula: C28 H25 O4 P S5 W
• Calculated formula: C28 H25 O4 P S5 W
• SMILES: [W]1([S](CCC[P]1(c1ccccc1)c1ccccc1)C1=C(SC(S1)=C1SC(=C(S1)C)C)C)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Complexing Ability of the Versatile, Redox-Active, 3-[3-(Diphenylphosphino)propylthio]- -3',4,4'-trimethyl-tetrathiafulvalene Ligand
• Authors of publication: Pascal Pellon; Grégory Gachot; Jérome Le Bris; Stéphane Marchin; Roger Carlier; Dominique Lorcy
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 2056 - 2060
• a: 54.705 ± 0.005 Å
• b: 8.049 ± 0.005 Å
• c: 14.243 ± 0.005 Å
• α: 90 ± 0.005°
• β: 99.656 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6183 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No