Information card for entry 4070206

Structure parameters

• Formula: C10 H7 B Br F4 Mn O4
• Calculated formula: C10 H7 B Br F4 Mn O4
• SMILES: [Mn]12345([c]6(Br)[cH]1[cH]2[c]3([cH]4[cH]56)OC)(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-]
• Title of publication: (η6-Bromoarene)Mn(CO)3+Complexes: Synthesis and Applications to the Functionalization of (η5-Cyclohexadienyl)Mn(CO)3Complexes by Halogen−Metal Exchange Reaction
• Authors of publication: Eloi, Antoine; Rose-Munch, Françoise; Rose, Eric; Lennartz, Petra
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 19
• Pages of publication: 5757
• a: 18.5888 ± 0.0016 Å
• b: 7.6169 ± 0.001 Å
• c: 20.189 ± 0.002 Å
• α: 90°
• β: 100.105 ± 0.01°
• γ: 90°
• Cell volume: 2814.2 ± 0.5 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• 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: 0.0776
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0263
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No