Information card for entry 2312536

Structure parameters

• Chemical name: Dicarbonyl[η^5^-1-(methylsulfanyl)cyclopentadienyl](triphenylphosphane-κ<i>P</i>)manganese
• Formula: C26 H22 Mn O2 P S
• Calculated formula: C26 H22 Mn O2 P S
• 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: 7.7281 ± 0.0003 Å
• b: 16.8523 ± 0.0006 Å
• c: 18.0339 ± 0.0007 Å
• α: 90°
• β: 96.696 ± 0.001°
• γ: 90°
• Cell volume: 2332.65 ± 0.15 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No