Information card for entry 4069335

Structure parameters

• Formula: C9 H5 B F4 Mn O5
• Calculated formula: C10 H8 B F4 Mn O5
• SMILES: [Mn]12345(C#[O])(C#[O])(C#[O])[cH]6[cH]1[cH]2[c]3(O)[c]4([cH]56)OC.[B](F)(F)(F)[F-]
• Title of publication: π-Complexes of Lignols with Manganese(I) and Ruthenium(II)
• Authors of publication: Morvan, Didier; Rauchfuss, Thomas B.; Wilson, Scott R.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 11
• Pages of publication: 3161
• a: 13.487 ± 0.004 Å
• b: 6.6384 ± 0.0019 Å
• c: 14.638 ± 0.004 Å
• α: 90°
• β: 90.356 ± 0.005°
• γ: 90°
• Cell volume: 1310.5 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No