Information card for entry 1566315

Structure parameters

• Formula: C38 H26 B2 N4 O2 S2
• Calculated formula: C38 H26 B2 N4 O2 S2
• SMILES: c1(ccc(cc1)[N]1=NN2B(c3ccccc3)c3ccccc3c3sccc3[C@]34[C@@]2([B@@]1(c1c4cccc1)c1ccccc1)C=CS3)N(=O)=O.c1(ccc(cc1)[N]1=NN2B(c3ccccc3)c3ccccc3c3sccc3[C@@]34[C@]2([B@]1(c1c4cccc1)c1ccccc1)C=CS3)N(=O)=O
• 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: 13.299 ± 0.003 Å
• b: 18.859 ± 0.004 Å
• c: 13.574 ± 0.003 Å
• α: 90°
• β: 112.808 ± 0.01°
• γ: 90°
• Cell volume: 3138.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No