Information card for entry 2312537

Structure parameters

• Chemical name: Dicarbonyl[η^5^-2-bromo-1,3-bis(methylsulfanyl)cyclopentadienyl](triphenylphosphane-κ<i>P</i>)manganese
• Formula: C27 H23 Br Mn O2 P S2
• Calculated formula: C27 H23 Br Mn O2 P S2
• SMILES: [c]12([c]3([cH]4[cH]5[c]1(SC)[Mn]2345(C#[O])(C#[O])[P](c1ccccc1)(c1ccccc1)c1ccccc1)SC)Br
• Title of publication: Synthesis, spectroscopic and crystallographic characterization of various cymantrenyl thioethers [Mn{C₅H_xBr_y(SMe)_z}(PPh₃)(CO)₂].
• Authors of publication: Klein-Hessling, Christian; Blockhaus, Tobias; Sünkel, Karlheinz
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 8
• a: 16.5563 ± 0.0007 Å
• b: 16.2392 ± 0.0007 Å
• c: 19.3372 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5199 ± 0.4 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No