Information card for entry 7248319

Structure parameters

• Chemical name: 1,2-bis(4-bromo-2,6-difluorophenyl)disulfane
• Formula: C12 H4 Br2 F4 S2
• Calculated formula: C12 H4 Br2 F4 S2
• SMILES: c1(SSc2c(F)cc(Br)cc2F)c(F)cc(Br)cc1F
• Title of publication: Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents
• Authors of publication: Nowicki, Krzysztof; Krajewska, Joanna; Stępniewski, Tomasz; Wielechowska, Monika; Wińska, Patrycja; Kaczmarczyk, Anna; Korpowska, Julia; Selent, Jana; Marek-Urban, Paulina H.; Durka, Krzysztof; Wozniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2024
• a: 7.2662 ± 0.0001 Å
• b: 10.2301 ± 0.0001 Å
• c: 18.6721 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1387.97 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0126
• Residual factor for significantly intense reflections: 0.0125
• Weighted residual factors for significantly intense reflections: 0.0315
• Weighted residual factors for all reflections included in the refinement: 0.0316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No