Information card for entry 4066669

Structure parameters

• Formula: C10 H12 Br N O
• Calculated formula: C10 H12 Br N O
• SMILES: BrC1=CC(=O)CC[C@@H]1C(C)(C)C#N
• 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: 7.5481 ± 0.0004 Å
• b: 11.1754 ± 0.0007 Å
• c: 12.3578 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1042.42 ± 0.1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections: 0.1002
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No