Information card for entry 4103550

Structure parameters

• Formula: C27 H38 B3 N5 O
• Calculated formula: C27 H38 B3 N5 O
• SMILES: B12N(C=C(N1C=CC=C2)C(C1=CN(B2N1C=CC=C2)C(C)(C)C)CN1B(OC)C=CC=C1)C(C)(C)C
• Title of publication: Electrophilic Aromatic Substitution of a BN Indole
• Authors of publication: Eric R. Abbey; Lev N. Zakharov; Shih-Yuan Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 16340 - 16342
• a: 17.5388 ± 0.0017 Å
• b: 17.3342 ± 0.0017 Å
• c: 18.8857 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5741.7 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No