Information card for entry 4313659

Structure parameters

• Formula: C21 H21 Mn Mo O9 S2
• Calculated formula: C21 H21 Mn Mo O9 S2
• SMILES: [Mn]12([Mo]34567([S]1C(=C([S]23)C(=O)OC)C(=O)OC)([c]1([c]4([c]5([c]6([c]71C)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: 10.2318 ± 0.0007 Å
• b: 11.8012 ± 0.0008 Å
• c: 12.0221 ± 0.0008 Å
• α: 67.714 ± 0.001°
• β: 66.092 ± 0.001°
• γ: 74.876 ± 0.001°
• Cell volume: 1218.05 ± 0.14 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0303
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No