Information card for entry 7033436

Structure parameters

• Formula: C40 H14 F12 Mn4 O12 S4
• Calculated formula: C40 H14 F12 Mn4 O12 S4
• SMILES: c1(ccc(cc1)C(F)(F)F)S12[Mn]3(C#[O])(C#[O])(C#[O])S4(c5ccc(cc5)C(F)(F)F)[Mn]2(C#[O])(C#[O])(S2([Mn]1(C#[O])(C#[O])(C#[O])S3(c1ccc(cc1)C(F)(F)F)[Mn]42(C#[O])(C#[O])C#[O])c1ccc(cc1)C(F)(F)F)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: 10.0188 ± 0.0003 Å
• b: 20.095 ± 0.0005 Å
• c: 22.9661 ± 0.0006 Å
• α: 90°
• β: 97.568 ± 0.001°
• γ: 90°
• Cell volume: 4583.4 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No