Information card for entry 1519428

Structure parameters

• Formula: C13 H28 B Br2 N2
• Calculated formula: C13 H28 B Br2 N2
• SMILES: Br[B]1(Br)C[C@H](N([C@H]1N(C(C)C)C(C)C)C(C)C)C.Br[B]1(Br)C[C@@H](N([C@@H]1N(C(C)C)C(C)C)C(C)C)C
• Title of publication: Generation of 1,2-azaboretidines via reduction of ADC borane adducts
• Authors of publication: Braunschweig, H.; Gackstatter, A.; Kupfer, T.; Scheller, T.; Hupp, F.; Damme, A.; Arnold, N.; Ewing, W. C.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 3461
• a: 7.1189 ± 0.0006 Å
• b: 15.9168 ± 0.0014 Å
• c: 15.0043 ± 0.0012 Å
• α: 90°
• β: 91.677 ± 0.003°
• γ: 90°
• Cell volume: 1699.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0234
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No