Information card for entry 1546320

Structure parameters

• Formula: C22 H19 Bi F3 N O3 S
• Calculated formula: C22 H19 Bi F3 N O3 S
• SMILES: c12ccccc1C[N]1(Cc3ccccc3[Bi]21OS(=O)(C(F)(F)F)=O)Cc1ccccc1
• Title of publication: Heterocyclic bismuth(iii) compounds with transannular N→Bi interactions as catalysts for the oxidation of thiophenol to diphenyldisulfide
• Authors of publication: Toma, Ana M.; Raţ, Ciprian I.; Pavel, Octavian D.; Hardacre, Christopher; Rüffer, Tobias; Lang, Heinrich; Mehring, Michael; Silvestru, Anca; Pârvulescu, Vasile I.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2017
• a: 9.8797 ± 0.0006 Å
• b: 10.1848 ± 0.0004 Å
• c: 10.9733 ± 0.0005 Å
• α: 78.19 ± 0.004°
• β: 86.738 ± 0.004°
• γ: 83.332 ± 0.004°
• Cell volume: 1072.86 ± 0.09 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.03
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No