Information card for entry 1550881

Structure parameters

• Chemical name: Carbon nanotube-ruthenium hybrids towards mild oxidation of sulfides to sulfones: Efficient synthesis of sulfonyl compounds with potential biological aplications.
• Formula: C20 H11 Br O4 S
• Calculated formula: C20 H11 Br O4 S
• SMILES: Brc1ccc(S(=O)(=O)c2c3C(=O)c4ccccc4C(=O)c3ccc2)cc1
• Title of publication: Carbon nanotube-ruthenium hybrid towards mild oxidation of sulfides to sulfones: Efficient synthesis of diverse sulfonyl compounds
• Authors of publication: Almeida, Renata G.; Carvalho, Renato; Nunes, Mateus P.; Gomes, Roberto; Pedrosa, Leandro; Simone, Carlos; Elumalai, Gopi; Geertsen, Valerie; Gravel, Edmond; Doris, Eric; da Silva Júnior, Eufrânio N.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2019
• a: 5.7841 ± 0.0004 Å
• b: 12.278 ± 0.0007 Å
• c: 11.6933 ± 0.0008 Å
• α: 90°
• β: 102.57 ± 0.007°
• γ: 90°
• Cell volume: 810.52 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No