Information card for entry 4082506

Structure parameters

• Common name: Compound 2
• Chemical name: (2,4-dimethyl-ε^5 ^-pentadienyl)tricarbonyltrimethyl phosphinemanganese
• Formula: C13 H20 Mn O3 P
• Calculated formula: C13 H20 Mn O3 P
• SMILES: C1[C]2(=[CH](C(=C)C)[Mn]12(C#[O])(C#[O])(C#[O])[P](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: 11.7828 ± 0.0006 Å
• b: 7.2815 ± 0.0003 Å
• c: 18.0404 ± 0.0011 Å
• α: 90°
• β: 91.07 ± 0.002°
• γ: 90°
• Cell volume: 1547.53 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1143
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No