Information card for entry 1546321

Structure parameters

• Formula: C21 H19 Bi N2 O3
• Calculated formula: C21 H19 Bi N2 O3
• SMILES: c12ccccc1C[N]1(Cc3ccccc3[Bi]21ON(=O)=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: 9.634 ± 0.0004 Å
• b: 10.1839 ± 0.0006 Å
• c: 19.5747 ± 0.001 Å
• α: 91.79 ± 0.004°
• β: 104.227 ± 0.004°
• γ: 93.993 ± 0.004°
• Cell volume: 1854.76 ± 0.17 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No