Information card for entry 4313651

Structure parameters

• Formula: C15 H15 Mn Mo O5 S2
• Calculated formula: C15 H15 Mn Mo O5 S2
• SMILES: [Mn]12([Mo]34567([S]1[S]23)([c]1([c]7([c]6([c]5([c]41C)C)C)C)C)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: New Disulfido Molybdenum-Manganese Complexes Exhibit Facile Addition of Small Molecules to the Sulfur Atoms
• Authors of publication: Richard D. Adams; Burjor Captain; O-Sung Kwon; Shaobin Miao
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 3356 - 3365
• a: 11.8571 ± 0.0006 Å
• b: 12.3756 ± 0.0007 Å
• c: 12.2448 ± 0.0007 Å
• α: 90°
• β: 91.929 ± 0.001°
• γ: 90°
• Cell volume: 1795.77 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.034
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No