Information card for entry 7022687

Structure parameters

• Formula: C23 H36 B N
• Calculated formula: C23 H36 B N
• SMILES: [N]1(=Cc2c(cccc2)[B]1(C1CCCCC1)C1CCCCC1)C(C)(C)C
• Title of publication: Reactivity of C,N-chelated organoboron compounds with lithium anilides–formation of unexpected 1,2,3-trisubstituted 1H-2,1-benzazaboroles.
• Authors of publication: Hejda, Martin; Lyčka, Antonín; Jambor, Roman; R°užička, Aleš; Dostál, Libor
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 18
• Pages of publication: 6417 - 6428
• a: 8.328 ± 0.0006 Å
• b: 15.7381 ± 0.0016 Å
• c: 30.885 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4048 ± 0.6 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0901
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No