Information card for entry 4082507

Structure parameters

• Common name: Compound 3
• Chemical name: (2,4-dimethyl-ε^5 ^-pentadienyl)dicarbonyltrimethyl phosphinemanganese
• Formula: C12 H20 Mn O2 P
• Calculated formula: C12 H20 Mn O2 P
• SMILES: [CH2]1=[C]2(C3[Mn]412(C#[O])([P](C)(C)C)([CH2]=[C]34C)C#[O])C
• Title of publication: Phosphine-Substituted (η5-Pentadienyl) Manganese Carbonyl Complexes: Geometric Structures, Electronic Structures, and Energetic Properties of the Associative Substitution Mechanism, Including Isolation of the Slipped η3-Pentadienyl Associative Intermediate
• Authors of publication: de la Cruz Cruz, José Ignacio; Juárez-Saavedra, Patricia; Paz-Michel, Brenda; Leyva-Ramirez, Marco Antonio; Rajapakshe, Asha; Vannucci, Aaron K.; Lichtenberger, Dennis L.; Paz-Sandoval, M. Angeles
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 278
• a: 11.423 ± 0.002 Å
• b: 13.078 ± 0.003 Å
• c: 8.8164 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1317.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No