Information card for entry 1519429

Structure parameters

• Formula: C23 H41 B N2
• Calculated formula: C23 H41 B N2
• SMILES: N1(C(C)C)C(C(N(C(C)C)C(C)C)B1c1c(c(cc(c1C)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: 8.8938 ± 0.0017 Å
• b: 9.258 ± 0.002 Å
• c: 15.064 ± 0.003 Å
• α: 73.468 ± 0.012°
• β: 79.717 ± 0.009°
• γ: 77.485 ± 0.008°
• Cell volume: 1151.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No