Information card for entry 7108079

Structure parameters

• Formula: C14 H13 F3 N O8 Re S
• Calculated formula: C14 H13 F3 N O8 Re S
• SMILES: [Re]12([n]3ccccc3C([O]1C)CC(=[O]2)C)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(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: 8.83 ± 0.002 Å
• b: 9.86 ± 0.002 Å
• c: 11.793 ± 0.003 Å
• α: 109.086 ± 0.004°
• β: 104.152 ± 0.004°
• γ: 91.234 ± 0.004°
• Cell volume: 935.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No