Information card for entry 4088306

Structure parameters

• Common name: DAC-BH3py (1py)
• Formula: C29 H38 B N3 O3
• Calculated formula: C29 H38 B N3 O3
• SMILES: O=C1N(c2c(cc(cc2C)C)C)C(N(C(=O)C1(C)C)c1c(cc(cc1C)C)C)[BH2][n]1ccccc1.O
• Title of publication: Diamidocarbene Induced B‒H Activation: A New Class of Initiator-Free Olefin Hydroboration Reagents
• Authors of publication: Lastovickova, Dominika N.; Bielawski, Christopher W.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 5
• Pages of publication: 706
• a: 22.574 ± 0.003 Å
• b: 8.3284 ± 0.0012 Å
• c: 13.943 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2621.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No