Information card for entry 7033439

Structure parameters

• Formula: C39 H33 Mn3 O12 S3
• Calculated formula: C39 H33 Mn3 O12 S3
• SMILES: [Mn]1([S]([Mn]([S]([Mn]([S]1c1c(cc(cc1C)C)C)(C#[O])(C#[O])(C#[O])C#[O])c1c(cc(cc1C)C)C)(C#[O])(C#[O])(C#[O])C#[O])c1c(cc(cc1C)C)C)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Carbon monoxide release properties and molecular structures of phenylthiolatomanganese(i) carbonyl complexes of the type [(OC)4Mn(μ-S-aryl)]2.
• Authors of publication: Mede, Ralf; Lorett-Velásquez, Vaneza Paola; Klein, Moritz; Görls, Helmar; Schmitt, Michael; Gessner, Guido; Heinemann, Stefan H.; Popp, Jürgen; Westerhausen, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 3020 - 3033
• a: 8.7224 ± 0.0002 Å
• b: 14.5346 ± 0.0006 Å
• c: 16.5814 ± 0.0006 Å
• α: 103.291 ± 0.001°
• β: 91.005 ± 0.002°
• γ: 98.173 ± 0.002°
• Cell volume: 2022.3 ± 0.12 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0746
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No