Information card for entry 7022681

Structure parameters

• Formula: C9 H12 B Cl2 N
• Calculated formula: C9 H12 B Cl2 N
• SMILES: Cl[B]1(Cl)[N](Cc2c1cccc2)(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: 9.439 ± 0.0004 Å
• b: 9.5611 ± 0.0005 Å
• c: 11.676 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1053.73 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0321
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No