Information card for entry 1566313

Structure parameters

• Formula: C32 H22 B2 S2
• Calculated formula: C32 H22 B2 S2
• SMILES: B1(c2ccccc2)c2c(cccc2)c2sccc2B(c2ccccc2)c2c(cccc2)c2sccc12
• Title of publication: Diboramacrocycles: reversible borole dimerisation-dissociation systems.
• Authors of publication: Fuchs, Sonja; Jayaraman, Arumugam; Krummenacher, Ivo; Haley, Laura; Baštovanović, Marta; Fest, Maximilian; Radacki, Krzysztof; Helten, Holger; Braunschweig, Holger
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2932 - 2938
• a: 11.4201 ± 0.0001 Å
• b: 17.9796 ± 0.0001 Å
• c: 12.1277 ± 0.0001 Å
• α: 90°
• β: 90.12 ± 0.001°
• γ: 90°
• Cell volume: 2490.16 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No