Information card for entry 7022685

Structure parameters

• Formula: C35 H50 B N3
• Calculated formula: C35 H50 B N3
• SMILES: N1(C(NC(C)(C)C)c2c(cccc2)B1Nc1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(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: 8.947 ± 0.0006 Å
• b: 20.765 ± 0.002 Å
• c: 17.1239 ± 0.0015 Å
• α: 90°
• β: 98.56 ± 0.007°
• γ: 90°
• Cell volume: 3145.9 ± 0.5 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No