Information card for entry 2208146

Structure parameters

• Chemical name: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Formula: C12 H18 B N O2
• Calculated formula: C12 H18 B N O2
• SMILES: O1C(C(OB1c1cc(N)ccc1)(C)C)(C)C
• Title of publication: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Authors of publication: Batsanov, Andrei S.; Giles, Richard F.; Probert, Michael R.; Smith, Gillian E.; Whiting, Andrew
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o466 - o468
• a: 9.823 ± 0.001 Å
• b: 10.658 ± 0.001 Å
• c: 12.547 ± 0.001 Å
• α: 90°
• β: 109.1 ± 0.01°
• γ: 90°
• Cell volume: 1241.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No