Information card for entry 4066670

Structure parameters

• Formula: C10 H7 B Br F4 Mn O4
• Calculated formula: C10 H7 B Br F4 Mn O4
• SMILES: [Mn]12345([c]6([cH]5[cH]4[cH]3[c]2([cH]16)OC)Br)(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-]
• 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: 7.1425 ± 0.0008 Å
• b: 12.341 ± 0.0011 Å
• c: 15.3631 ± 0.0011 Å
• α: 90°
• β: 93.477 ± 0.009°
• γ: 90°
• Cell volume: 1351.7 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No