Information card for entry 7107091

Structure parameters

• Formula: C13 H11 F3 N O8 Re S
• Calculated formula: C13 H11 F3 N O8 Re S
• SMILES: O=S(=O)(C(F)(F)F)[O-].[Re]12(C#[O])(C#[O])(C#[O])[n]3ccccc3C([OH]1)CC(=[O]2)C
• Title of publication: pH-driven dynamic stereoinduction: epimerization upon dimerization in rhenium(I) complexes
• Authors of publication: Celedonio Alvarez; Romen Carrillo; Raul Garcia-Rodriguez; Daniel Miguel
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12765
• a: 10.239 ± 0.003 Å
• b: 13.25 ± 0.003 Å
• c: 13.777 ± 0.004 Å
• α: 90°
• β: 98.535 ± 0.006°
• γ: 90°
• Cell volume: 1848.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0275
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No