Information card for entry 4088305

Structure parameters

• Common name: DAC-BH3SMe2 (1SMe2)
• Formula: C27 H39 B Cl2 N2 O2 S
• Calculated formula: C27 H39 B Cl2 N2 O2 S
• SMILES: [S]([BH2]C1N(C(=O)C(C)(C)C(=O)N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C)C.ClCCl
• 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: 16.852 ± 0.012 Å
• b: 13.499 ± 0.01 Å
• c: 12.826 ± 0.009 Å
• α: 90°
• β: 90.981 ± 0.011°
• γ: 90°
• Cell volume: 2917 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.1224
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1868
• 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