Information card for entry 1546322

Structure parameters

• Formula: C22 H21 Bi N2 O3
• Calculated formula: C22 H21 Bi N2 O3
• SMILES: [Bi]12(c3c(cccc3)C[N]2(Cc2c1cccc2)CCc1ccccc1)ON(=O)=O
• 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: 9.567 ± 0.003 Å
• b: 18.155 ± 0.005 Å
• c: 12.596 ± 0.004 Å
• α: 90°
• β: 110.952 ± 0.005°
• γ: 90°
• Cell volume: 2043.1 ± 1.1 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No