Information card for entry 1546323

Structure parameters

• Formula: C29 H26 Bi N O3 S
• Calculated formula: C29 H26 Bi N O3 S
• SMILES: [Bi]12(c3c(cccc3)C[N]2(Cc2c1cccc2)Cc1ccccc1)OS(=O)(=O)c1ccc(cc1)C=C
• 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: 12.068 ± 0.0011 Å
• b: 14.0151 ± 0.0013 Å
• c: 15.1158 ± 0.0014 Å
• α: 90°
• β: 91.579 ± 0.002°
• γ: 90°
• Cell volume: 2555.6 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No