Information card for entry 4313660

Structure parameters

• Formula: C13 H9 Mn Mo O5 S2
• Calculated formula: C13 H9 Mn Mo O5 S2
• SMILES: [Mo]123456([Mn]7([S]1C(=C)C[S]27)(C#[O])(C#[O])C#[O])([cH]1[cH]6[cH]5[cH]4[cH]31)(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: 8.6479 ± 0.0007 Å
• b: 9.1002 ± 0.0007 Å
• c: 22.7655 ± 0.0017 Å
• α: 91.428 ± 0.002°
• β: 99.149 ± 0.002°
• γ: 116.848 ± 0.001°
• Cell volume: 1568.6 ± 0.2 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: 0.0544
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No