Information card for entry 7102417

Structure parameters

• Common name: metallacycle
• Formula: C40 H32 Mo O4 P2 S4
• Calculated formula: C40 H32 Mo O4 P2 S4
• SMILES: [Mo]1([P](c2ccccc2)(c2ccccc2)C(C([P]1(c1ccccc1)c1ccccc1)=C1SC(=C(S1)C)C)=C1SC(=C(S1)C)C)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Unprecedented metal template effect on the coupling of dithiafulvene moieties.
• Authors of publication: Lorcy, Dominique; Guerro, Michel; Pellon, Pascal; Carlier, Roger
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 2
• Pages of publication: 212 - 213
• a: 11.584 ± 0.0001 Å
• b: 11.9101 ± 0.0001 Å
• c: 15.1839 ± 0.0002 Å
• α: 82.692 ± 0.001°
• β: 87.987 ± 0.001°
• γ: 70.523 ± 0.001°
• Cell volume: 1958.89 ± 0.03 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: 0.0908
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No