Information card for entry 4082508

Structure parameters

• Chemical name: (2,4-dimethyl-ε^5 ^-pentadienyl)carbonyl(bis-trimethyl phosphine)manganese
• Formula: C14 H29 Mn O P2
• Calculated formula: C14 H29 Mn O P2
• SMILES: [CH2]1=[C]2([CH]3=[C]4(C[Mn]1234(C#[O])([P](C)(C)C)[P](C)(C)C)C)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: 10.2957 ± 0.0005 Å
• b: 12.8814 ± 0.0006 Å
• c: 13.1551 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1744.67 ± 0.16 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P b n 21
• Hall space group symbol: P 2c -2ab
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No