Information card for entry 2312538

Structure parameters

• Chemical name: Dicarbonyl[η^5^-2-bromo-1,3,4-tris(methylsulfanyl)cyclopentadienyl](triphenylphosphane-κ<i>P</i>)manganese
• Formula: C28 H25 Br Mn O2 P S3
• Calculated formula: C28 H25 Br Mn O2 P S3
• 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: 8.7717 ± 0.0004 Å
• b: 13.2135 ± 0.0006 Å
• c: 23.9428 ± 0.0012 Å
• α: 90°
• β: 92.884 ± 0.002°
• γ: 90°
• Cell volume: 2771.6 ± 0.2 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No