Information card for entry 7249537

Structure parameters

• Chemical name: (2,3,4,5,6-pentafluorobenzylsulfinyl)-1H-benzo[d]imidazole
• Formula: C14 H7 F5 N2 O S
• Calculated formula: C14 H7 F5 N2 O S
• Title of publication: Investigation of the titanium-mediated catalytic enantioselective oxidation of aryl benzyl sulfides containing heterocyclic groups
• Authors of publication: Capozzi, Maria Annunziata M.; Alvarez-Larena, Angel; Piniella Febrer, Joan F.; Cardellicchio, Cosimo
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 47
• Pages of publication: 35105 - 35113
• a: 8.188 ± 0.0004 Å
• b: 7.0323 ± 0.0004 Å
• c: 12.3527 ± 0.0007 Å
• α: 90°
• β: 102.82 ± 0.03°
• γ: 90°
• Cell volume: 693.54 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No