Information card for entry 4313652

Structure parameters

• Formula: C18 H5 Mn3 Mo O13 S2
• Calculated formula: C18 H5 Mn3 Mo O13 S2
• SMILES: [Mn]123([Mn]4([S]2([Mn](C#[O])(C#[O])(C#[O])(C#[O])C#[O])[Mo]25671([S]34)([cH]1[cH]2[cH]5[cH]6[cH]71)(C#[O])C#[O])(C#[O])(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: 9.4646 ± 0.0005 Å
• b: 15.8502 ± 0.0009 Å
• c: 16.9337 ± 0.0009 Å
• α: 90°
• β: 103.576 ± 0.001°
• γ: 90°
• Cell volume: 2469.3 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No