Information card for entry 7714662

Structure parameters

• Formula: C52 H72 B2 N2
• Calculated formula: C52 H72 B2 N2
• SMILES: [BH]1(c2ccccc2B(c2ccccc12)C1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)C1=[N+](C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: CAAC-stabilised 9,10-diboraanthracene: an electronically and structurally flexible platform for small-molecule activation and metal complexation.
• Authors of publication: Dietz, Maximilian; Arrowsmith, Merle; Braunschweig, Holger
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 449 - 453
• a: 13.8972 ± 0.0001 Å
• b: 15.6087 ± 0.0001 Å
• c: 41.3288 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8964.93 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No