Information card for entry 4083385

Structure parameters

• Formula: C21 H25 Mn O5
• Calculated formula: C21 H25 Mn O5
• SMILES: [Mn]1234([CH]5=[C]1(C2[C]3(=[CH]4[C@H]5[C@H]1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C)C)OC)(C#[O])(C#[O])C#[O].[Mn]1234([CH]5=[C]1(C2[C]3(=[CH]4[C@@H]5[C@H]1[C@@H]2C([C@@](CC2)(C1=O)C)(C)C)C)OC)(C#[O])(C#[O])C#[O]
• Title of publication: Cationic Planar Chiral (η6-Arene)Mn(CO)3+Complexes: Resolution, NMR Study in Chiral-Oriented Solvents, and Applications to the Enantioselective Synthesis of 4-Substituted Cyclohexenones and (η6-Phosphinoarene)Mn(CO)3+Complexes
• Authors of publication: Eloi, Antoine; Rose-Munch, Françoise; Rose, Eric; Pille, Ariane; Lesot, Philippe; Herson, Patrick
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3876
• a: 12.152 ± 0.002 Å
• b: 27.425 ± 0.003 Å
• c: 12.8037 ± 0.0019 Å
• α: 90°
• β: 103.796 ± 0.015°
• γ: 90°
• Cell volume: 4144 ± 1.1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections included in the refinement: 0.0381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4066671
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No