Information card for entry 2200738

Structure parameters

• Formula: C26 H28 B2 N2 O2
• Calculated formula: C26 H28 B2 N2 O2
• SMILES: [B]1(c2ccccc2)(O[NH]([B](c2ccccc2)(c2ccccc2)O[NH]1C)C)c1ccccc1
• Title of publication: A BONBON 6-membered ring heterocycle
• Authors of publication: Wolfgang Kliegel; Lutz Preu; Ulf Riebe; Brian O. Patrick; Steven J. Rettig; James Trotter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: o943 - o944
• a: 6.9184 ± 0.0003 Å
• b: 8.8703 ± 0.0003 Å
• c: 18.7337 ± 0.0009 Å
• α: 90°
• β: 95.444 ± 0.003°
• γ: 90°
• Cell volume: 1144.47 ± 0.08 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.059
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections: 1.91
• Goodness-of-fit parameter for all reflections included in the refinement: 1.91
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No