Information card for entry 4318692

Structure parameters

• Formula: C15 H18 Mn2 O6 S5
• Calculated formula: C15 H18 Mn2 O6 S5
• SMILES: [Mn]12([S]3[Mn]([S]13)(S12CCCSCCCSCCC1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[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: 10.2793 ± 0.001 Å
• b: 10.456 ± 0.001 Å
• c: 11.1034 ± 0.0011 Å
• α: 106.943 ± 0.002°
• β: 91.098 ± 0.002°
• γ: 106.817 ± 0.002°
• Cell volume: 1085.78 ± 0.18 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No