Information card for entry 4313406

Structure parameters

• Common name: Compound X
• Formula: C53 H52 Cl2 Mo O4 P2 S10
• Calculated formula: C53 H52 Cl2 Mo O4 P2 S10
• SMILES: [Mo]([P](c1ccccc1)(c1ccccc1)CCCSC1=C(SC(S1)=C1SC(=C(S1)C)C)C)([P](c1ccccc1)(c1ccccc1)CCCSC1=C(SC(S1)=C1SC(=C(S1)C)C)C)(C#[O])(C#[O])(C#[O])C#[O].ClCCl
• 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: 12.5784 ± 0.0002 Å
• b: 13.5208 ± 0.0003 Å
• c: 18.6103 ± 0.0005 Å
• α: 85.5664 ± 0.0008°
• β: 73.1536 ± 0.0008°
• γ: 77.222 ± 0.001°
• Cell volume: 2953.91 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No