Information card for entry 1566310

Structure parameters

• Formula: C44.25 H33.51 B2 N3 S2
• Calculated formula: C44.252 H33.504 B2 N3 S2
• 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: 10.278 ± 0.003 Å
• b: 12.065 ± 0.003 Å
• c: 16.702 ± 0.004 Å
• α: 92.946 ± 0.009°
• β: 107.906 ± 0.008°
• γ: 114.158 ± 0.016°
• Cell volume: 1760.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No