Information card for entry 7111086

Structure parameters

• Formula: C13 H12 B Cl N2
• Calculated formula: C13 H12 B Cl N2
• SMILES: Clc1cc[n](cc1)[BH](C#N)Cc1ccccc1
• Title of publication: Synthesis of benzylcyanoborane adducts of amines and separation of their enantiomers; SN2 substitution at boron atom
• Authors of publication: Charoy, Laurent; Valleix, Alain; Le Gall, Thierry; Pham van Chuong, Paul; Mioskowski, Charles; Toupet, Loïc
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 22
• Pages of publication: 2275
• a: 8.539 ± 0.002 Å
• b: 11.828 ± 0.003 Å
• c: 12.989 ± 0.004 Å
• α: 90°
• β: 95.07 ± 0.02°
• γ: 90°
• Cell volume: 1306.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1543
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.2206
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No