Information card for entry 4313653

Structure parameters

• Formula: C11 H5 Mn Mo O6 S2
• Calculated formula: C11 H5 Mn Mo O6 S2
• SMILES: [Mn]12([Mo]34567([S]1C(=O)[S]23)([cH]1[cH]4[cH]5[cH]6[cH]71)(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: 8.9976 ± 0.0004 Å
• b: 16.339 ± 0.0008 Å
• c: 19.9004 ± 0.0009 Å
• α: 90°
• β: 98.984 ± 0.001°
• γ: 90°
• Cell volume: 2889.7 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0612
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No