Information card for entry 7108076

Structure parameters

• Formula: C13 H11 F3 Mn N O8 S
• Calculated formula: C13 H11 F3 Mn N O8 S
• SMILES: [Mn]12([n]3ccccc3C([OH]1)CC(=[O]2)C)(C#[O])(C#[O])C#[O].C(S(=O)(=O)[O-])(F)(F)F
• Title of publication: Intramolecular carboboration of carbonyl ligands to form boroxycarbenes
• Authors of publication: Celedonio M. Alvarez; Romen Carrillo; Raul Garcia-Rodriguez; Daniel Miguel
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7705
• a: 13.03 ± 0.004 Å
• b: 8.432 ± 0.003 Å
• c: 16.566 ± 0.005 Å
• α: 90°
• β: 105.772 ± 0.006°
• γ: 90°
• Cell volume: 1751.6 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0631
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No