Information card for entry 4318689

Structure parameters

• Formula: C8 H6 Mn2 O6 S3
• Calculated formula: C8 H6 Mn2 O6 S3
• SMILES: C([Mn]12(C#[O])([S]3[S]1[Mn]3([S]2(C)C)(C#[O])(C#[O])C#[O])C#[O])#[O]
• Title of publication: Reactions of Thioethers with Mn2(CO)7(μ-S2) Proceed with CO Displacement and Insertion of the Sulfur Atom into the Mn-Mn Bond
• Authors of publication: Richard D. Adams; O.-Sung Kwon; Mark D. Smith
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5525 - 5529
• a: 8.4615 ± 0.0005 Å
• b: 10.5978 ± 0.0006 Å
• c: 9.0285 ± 0.0005 Å
• α: 90°
• β: 114.192 ± 0.001°
• γ: 90°
• Cell volume: 738.51 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No