Information card for entry 1566311

Structure parameters

• Formula: C41 H37 B2 N3 S2 Si
• Calculated formula: C41 H37 B2 N3 S2 Si
• SMILES: B1(N2N=[N]([B@]3(c4ccccc4[C@@]4(SC=C[C@]234)c2c(scc2)c2c1cccc2)c1ccccc1)[Si](C)(C)C)c1ccccc1.c1ccccc1.B1(N2N=[N]([B@@]3(c4ccccc4[C@]4(SC=C[C@@]234)c2c(scc2)c2c1cccc2)c1ccccc1)[Si](C)(C)C)c1ccccc1.c1ccccc1
• 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: 9.9577 ± 0.0013 Å
• b: 12.2845 ± 0.0016 Å
• c: 16.579 ± 0.005 Å
• α: 100.823 ± 0.007°
• β: 90.407 ± 0.008°
• γ: 112.635 ± 0.01°
• Cell volume: 1831.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No