Information card for entry 4130509

Structure parameters

• Formula: C30 H46 B2 N2
• Calculated formula: C30 H46 B2 N2
• SMILES: B1(C=C(N(C=C1)C(C)(C)C)c1ccc(cc1)C1=CB(C=CN1C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis of Functionalized 1,4-Azaborinines by the Cyclization of Di-tert-butyliminoborane and Alkynes.
• Authors of publication: Schäfer, Marius; Beattie, Nicholas A.; Geetharani, K.; Schäfer, Julian; Ewing, William C.; Krahfuß, Mirjam; Hörl, Christian; Dewhurst, Rian D.; Macgregor, Stuart A.; Lambert, Christoph; Braunschweig, Holger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 26
• Pages of publication: 8212 - 8220
• a: 26.975 ± 0.013 Å
• b: 9.754 ± 0.004 Å
• c: 11.28 ± 0.007 Å
• α: 90°
• β: 114.33 ± 0.03°
• γ: 90°
• Cell volume: 2704 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No