Information card for entry 4066347

Structure parameters

• Common name: compound 1
• Chemical name: 6-Phenyl-3-(5-phenylpyrrol-2-yl)-2-(2,4,6-triisopropylphenyl)-1,2-dihydro-1,2-azaborine
• Formula: C35 H39 B N2
• Calculated formula: C35 H39 B N2
• SMILES: N1C(=CC=C(B1c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1ccc([nH]1)c1ccccc1)c1ccccc1
• Title of publication: A Study of 1,2-Dihydro-1,2-azaborine in a π-Conjugated System
• Authors of publication: Taniguchi, Takuhiro; Yamaguchi, Shigehiro
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5732 - 5735
• a: 11.83 ± 0.02 Å
• b: 16.3 ± 0.03 Å
• c: 16.9 ± 0.02 Å
• α: 76.02 ± 0.18°
• β: 70.03 ± 0.16°
• γ: 80.22 ± 0.18°
• Cell volume: 2958 ± 9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1241
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No