Information card for entry 1505292

Structure parameters

• Formula: C12 H13 B Br N
• Calculated formula: C12 H13 B Br N
• SMILES: BrC1=CC=CN(B1c1ccccc1)CC
• Title of publication: Electrophilic aromatic substitution reactions of 1,2-dihydro-1,2-azaborines.
• Authors of publication: Pan, Jun; Kampf, Jeff W.; Ashe, 3rd, Arthur J
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 679 - 681
• a: 7.3631 ± 0.0007 Å
• b: 7.7051 ± 0.0007 Å
• c: 41.717 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2366.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No