Information card for entry 4082505

Structure parameters

• Chemical name: (2,4-dimethyl-ε^5 ^-pentadienyl)tricarbonylmanganese
• Formula: C10 H11 Mn O3
• Calculated formula: C10 H11 Mn O3
• SMILES: [CH2]1=[C]2(C3[Mn]412(C#[O])(C#[O])([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: 5.8811 ± 0.0012 Å
• b: 13.267 ± 0.003 Å
• c: 6.5236 ± 0.0013 Å
• α: 90°
• β: 97.4 ± 0.03°
• γ: 90°
• Cell volume: 504.76 ± 0.19 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No